pith. machine review for the scientific record. sign in

arxiv: 2512.10885 · v1 · submitted 2025-12-11 · ❄️ cond-mat.mtrl-sci · cond-mat.str-el

Recognition: no theorem link

Disorder mediated fully compensated ferrimagnetic spin-gapless semiconducting behaviour in Cr3Al Heusler alloy

Reshna Elsa Philip , Pooja Vyas , Nikhil Joseph Joy , Sandip Kumar Kuila , Sonia Beniwal , Akshata Magar , Dinesh Kumar Shukla , Partha Pratim Jana
show 4 more authors
Amit Kumar Aftab Alam Jayakumar Balakrishnan Soham Manni
Authors on Pith no claims yet

Pith reviewed 2026-05-16 23:09 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci cond-mat.str-el
keywords Cr3AlHeusler alloysspin-gapless semiconductorscompensated ferrimagnetismchemical disorderspintronicsA2 structuretransport properties
0
0 comments X

The pith

Cr3Al alloy maintains spin-gapless semiconducting transport and fully compensated ferrimagnetism despite complete A2 chemical disorder.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper demonstrates that the binary Heusler alloy Cr3Al, in its fully A2-disordered form, simultaneously displays spin-gapless semiconducting behavior and a fully compensated ferrimagnetic ground state. Structural analyses confirm complete mixing of Cr and Al atoms on lattice sites, while magnetic measurements show a very small net moment and high Curie temperature around 773 K. Transport data reveal characteristics like weakly temperature-dependent conductivity and low Seebeck coefficients, which first-principles calculations link to a vanishing spin-up band gap induced by the disorder. This coexistence is significant because it provides a disorder-tolerant material for spintronic devices that avoid stray magnetic fields and enable efficient spin transport.

Core claim

Cr3Al despite adopting a fully A2-disordered structure exhibits a rare coexistence of SGS transport and a fully compensated ferrimagnetic (FCF) ground state, with calculations on disordered structures reproducing the small magnetization and revealing a vanishing spin-up band gap.

What carries the argument

The fully A2-disordered structure, modeled by special quasirandom structures, which induces spin-gapless semiconducting electronic states while preserving compensated ferrimagnetic order.

If this is right

  • Cr3Al can operate at high temperatures up to 773 K due to its high Curie temperature.
  • The compensated magnetic moment eliminates stray fields in spintronic applications.
  • Chemical disorder enables rather than hinders the desired electronic properties.
  • The material serves as a platform for energy-efficient, stray-field-free spintronics.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • This finding implies that intentional disorder could be used to engineer similar properties in other Heusler compounds without requiring perfect atomic ordering.
  • Simplified synthesis methods avoiding precise stoichiometry control might become viable for producing such functional materials.
  • Extensions to thin-film or nanostructured forms could test scalability for device integration.

Load-bearing premise

The transport signatures are caused by a disorder-induced spin-gapless band structure rather than by scattering from impurities or other effects.

What would settle it

Observation of a finite band gap in both spin channels or a large net magnetic moment in a perfectly ordered Cr3Al sample would contradict the claim.

Figures

Figures reproduced from arXiv: 2512.10885 by Aftab Alam, Akshata Magar, Amit Kumar, Dinesh Kumar Shukla, Jayakumar Balakrishnan, Nikhil Joseph Joy, Partha Pratim Jana, Pooja Vyas, Reshna Elsa Philip, Sandip Kumar Kuila, Soham Manni, Sonia Beniwal.

Figure 1
Figure 1. Figure 1: Schematic density of states (DoS) for (i) HMF [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: (a) Reciprocal lattice reconstructions of the diffraction data of Cr [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: Magnetic susceptibility (χ) vs. temperature (T) of (a) polycrystal, (c) single crystal Cr3Al from 300 to 900 K at 1000 Oe. The insets show the T-dependent magnetic susceptibility from 2 K to 300 K. (b) Magnetization (M) vs. magnetic field (H) of polycrystalline Cr3Al at 2 K, 600 K and 900 K. The inset shows a zoomed-in view of the same. (d) M vs. H of single crystal at 2 K and 300 K. The inset shows a zoom… view at source ↗
Figure 5
Figure 5. Figure 5: Observed neutron powder pattern of Cr3Al at 300 K with the Rietveld refinement fit of the nuclear and magnetic structures. The green markers of the Bragg re￾flections for the nuclear (top lines) and magnetic reflec￾tions (bottom lines), along with the difference curve are shown at the bottom. The inset shows the alignment of the Cr1(0, 0, 0), Cr2(0.25, 0.25, 0.25), Cr3(0.5, 0.5, 0.5), and Cr4 (0.75, 0.75, … view at source ↗
Figure 4
Figure 4. Figure 4: (Top) XAS measured with left circularly po [PITH_FULL_IMAGE:figures/full_fig_p006_4.png] view at source ↗
Figure 6
Figure 6. Figure 6: Integrated intensity of the (200) magnetic reflec [PITH_FULL_IMAGE:figures/full_fig_p007_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: (a) Temperature dependent conductivity of [PITH_FULL_IMAGE:figures/full_fig_p008_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: Spin polarized density of states (DoS) and elec [PITH_FULL_IMAGE:figures/full_fig_p009_8.png] view at source ↗
Figure 9
Figure 9. Figure 9: Spin polarized density of states (DoS) and un [PITH_FULL_IMAGE:figures/full_fig_p010_9.png] view at source ↗
Figure 10
Figure 10. Figure 10: Spin polarized partial density of states for (a) [PITH_FULL_IMAGE:figures/full_fig_p010_10.png] view at source ↗
Figure 11
Figure 11. Figure 11: Primitive unit cell of (a) DO3 ordered and (b) A2-disordered X3Z alloy. 7.2 DFT calculation details The ordered Cr3Al was first fully relaxed assigning a ferromagnetic configuration. However, the Cr2 and Cr3 atoms aligns antiferromagnetically with Cr1 atom with an equilibrium lattice constant of 5.958 A . The site projected ˚ moments and the absolute net magnetization |µtot| of an ordered Cr3Al is given i… view at source ↗
Figure 13
Figure 13. Figure 13: Magnetoresistance of Cr3Al measured at 2 K and 300 K. The field-dependent magnetoresistance of Cr3Al as given in [PITH_FULL_IMAGE:figures/full_fig_p014_13.png] view at source ↗
Figure 12
Figure 12. Figure 12: The NPD data of Cr3Al pollycrystalline pow￾der with furnace, collected with neutrons of λ= 1.2443 A˚ at T = 300, 373, 473, 573, 673, 773, 873, 923 and 973 K, from top to bottom, respectively. The black arrow rep￾resent the magnetic Bragg peak and the black asterisks tag indicates the peaks from the sample environment (fur￾nace). The temperature-dependent NPD data reveal the evolution of the magnetic Bragg… view at source ↗
read the original abstract

Spin-gapless semiconductors (SGSs) that simultaneously host fully compensated ferrimagnetism are highly sought for energy-efficient and stray-field-free spintronic technologies, yet their realization in chemically disordered systems has remained elusive. Here, we demonstrate that the binary Heusler alloy Cr3Al despite adopting a fully A2-disordered structure exhibits a rare coexistence of SGS transport and a fully compensated ferrimagnetic (FCF) ground state. Single-crystalline and polycrystalline Cr3Al samples were synthesized, and comprehensive structural analyses using single crystal XRD, synchrotron powder XRD, and neutron powder diffraction reveal complete Cr/Al site mixing. Remarkably, this chemical disorder does not disrupt magnetic order; instead, magnetization, X-ray magnetic circular dichroism (XMCD), and temperature-dependent neutron diffraction establish a robust compensated ferrimagnetic state with a vanishingly small ordered moment of 0.1(1) muB/f.u and a high Curie temperature of 773(2) K. Electrical and thermal transport measurements uncover clear SGS characteristics, including weak temperature-dependent conductivity, very low Seebeck coefficients, and electron-hole compensated transport. Hall measurements show unusual temperature-dependent carrier concentrations consistent with disorder-modified electronic states. First-principles calculations on an A2-disordered SQS structure reproduce the experimentally observed negligibly small magnetization (0.0072 muB/f.u) and reveal a vanishing spin-up band gap unambiguously supporting SGS behavior driven by chemical disorder. Our results identify Cr3Al as the first experimentally verified A2-disordered Heusler alloy exhibiting both fully compensated ferrimagnetism and spin-gapless semiconducting transport, positioning it as a robust and disorder-tolerant platform for next-generation, high-temperature spintronic devices.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 2 minor

Summary. The manuscript claims that Cr3Al Heusler alloy in a fully A2-disordered structure realizes the rare coexistence of fully compensated ferrimagnetism (vanishing net moment ~0.1 μB/f.u., Tc=773 K) and spin-gapless semiconducting transport (weakly T-dependent conductivity, low Seebeck, compensated Hall response). This is established via single-crystal and synchrotron XRD plus neutron diffraction confirming complete Cr/Al site mixing, magnetization/XMCD/neutron data establishing the magnetic state, transport measurements, and SQS-DFT calculations reproducing the near-zero moment (0.0072 μB/f.u.) together with a vanishing spin-up gap.

Significance. If the attribution of the transport signatures to the disorder-induced SGS band structure holds, the result is significant: it supplies the first experimentally verified A2-disordered Heusler platform combining robust FCF order and SGS behavior at high temperature, with clear relevance to stray-field-free spintronics. The work is strengthened by the convergence of multiple orthogonal experimental probes (single-crystal XRD, synchrotron XRD, neutron diffraction, XMCD, magnetization, and transport) on the structural and magnetic claims, together with the use of SQS modeling to treat the chemical disorder explicitly.

major comments (2)
  1. [Transport measurements and first-principles calculations] Transport measurements and DFT results sections: The central claim that the observed transport (weakly temperature-dependent conductivity, low Seebeck coefficients, and compensated Hall response) arises specifically from the disorder-mediated SGS band structure is not quantitatively supported. SQS-DFT reproduces the small net moment and a zero gap in one spin channel, but the manuscript contains no Boltzmann transport, Kubo-Greenwood, or similar calculations that predict the temperature dependence of conductivity, Seebeck coefficient, or Hall resistivity from the computed bands. Without such predictions, the transport data remain equally consistent with generic strong-disorder scattering or impurity-band conduction, weakening the direct link to SGS behavior.
  2. [Transport measurements] Hall-effect and carrier-density analysis: The reported unusual temperature dependence of carrier concentrations is presented as evidence for disorder-modified states, yet the manuscript provides no explicit fitting model, error propagation, or two-band analysis details. This is load-bearing for the compensated-transport claim and should be supplied with the raw Hall resistivity curves and fitting parameters.
minor comments (2)
  1. [Abstract and Results] The abstract and main text would benefit from explicit inclusion of experimental uncertainties (e.g., the 0.1(1) μB/f.u. moment and 773(2) K Tc) rather than rounded values alone.
  2. [Figures] Figure captions for the temperature-dependent transport and magnetization data should state the applied field, current direction, and sample geometry to allow direct comparison with the DFT results.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the thorough and constructive review. The comments highlight important points regarding the quantitative connection between our DFT results and transport data, as well as the need for greater transparency in the Hall analysis. We address each point below and will revise the manuscript to strengthen these aspects.

read point-by-point responses

  1. Referee: Transport measurements and first-principles calculations: The central claim that the observed transport (weakly temperature-dependent conductivity, low Seebeck coefficients, and compensated Hall response) arises specifically from the disorder-mediated SGS band structure is not quantitatively supported. SQS-DFT reproduces the small net moment and a zero gap in one spin channel, but the manuscript contains no Boltzmann transport, Kubo-Greenwood, or similar calculations that predict the temperature dependence of conductivity, Seebeck coefficient, or Hall resistivity from the computed bands. Without such predictions, the transport data remain equally consistent with generic strong-disorder scattering or impurity-band conduction, weakening the direct link to SGS behavior.

    Authors: We agree that a direct quantitative link via transport calculations would strengthen the attribution to SGS behavior. In the revised manuscript we will add Boltzmann transport calculations in the constant-relaxation-time approximation using the SQS-DFT bands to compute the temperature dependence of conductivity and Seebeck coefficient. These predictions will be compared directly to the experimental data, allowing a clearer distinction from generic disorder scattering or impurity-band scenarios. revision: yes

  2. Referee: Hall-effect and carrier-density analysis: The reported unusual temperature dependence of carrier concentrations is presented as evidence for disorder-modified states, yet the manuscript provides no explicit fitting model, error propagation, or two-band analysis details. This is load-bearing for the compensated-transport claim and should be supplied with the raw Hall resistivity curves and fitting parameters.

    Authors: We accept that the Hall analysis requires additional documentation. The revised manuscript will include the full set of raw Hall resistivity curves versus temperature and field, together with the explicit two-band fitting model, all fitting parameters, and propagated uncertainties. This will make the compensated carrier-density extraction fully reproducible and transparent. revision: yes

Circularity Check

0 steps flagged

No significant circularity; experimental measurements and DFT support remain independent.

full rationale

The paper's derivation chain rests on direct experimental synthesis of Cr3Al samples, followed by independent structural (single-crystal XRD, synchrotron XRD, neutron diffraction), magnetic (magnetization, XMCD, temperature-dependent neutron diffraction), and transport (conductivity, Seebeck, Hall) measurements. These yield the observed A2 disorder, vanishing net moment (~0.1 μB/f.u.), high Tc, and SGS-like transport signatures. The DFT/SQS calculations are presented as supporting evidence that reproduces the small moment (0.0072 μB/f.u.) and shows a vanishing spin-up gap; they do not fit or define any measured quantity, nor are any transport coefficients computed from the bands. No self-citation is load-bearing for the central claims, no parameter is fitted to a subset and renamed as prediction, and no ansatz or uniqueness theorem reduces the result to its own inputs by construction. The work is therefore self-contained against external experimental benchmarks.

Axiom & Free-Parameter Ledger

0 free parameters · 0 axioms · 0 invented entities

The central claim rests on standard crystallographic and magnetic measurement techniques plus conventional DFT with SQS supercells; no new free parameters, ad-hoc axioms, or invented entities are introduced beyond routine modeling choices for chemical disorder.

pith-pipeline@v0.9.0 · 5677 in / 1190 out tokens · 42232 ms · 2026-05-16T23:09:38.439780+00:00 · methodology

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.

Reference graph

Works this paper leans on

60 extracted references · 60 canonical work pages

  1. [1]

    Mey- ers

    Sheron Tavares, Kesong Yang, and Marc A. Mey- ers. Heusler alloys: Past, properties, new al- loys, and prospects.Progress in Materials Science, 132:101017, 2023

    work page 2023

  2. [2]

    R. A. de Groot, F. M. Mueller, P. G. van Engen, and K. H. J. Buschow. New class of materials: Half- metallic ferromagnets.Phys. Rev. Lett., 50:2024– 2027, Jun 1983

    work page 2024

  3. [3]

    Fecher, J¨urgen Winterlik, S

    Vajiheh Alijani, Siham Ouardi, Gerhard H. Fecher, J¨urgen Winterlik, S. Shahab Naghavi, Xeniya Koz- ina, Gregory Stryganyuk, Claudia Felser, Eiji Ike- naga, Yoshiyuki Yamashita, Shigenori Ueda, and Keisuke Kobayashi. Electronic, structural, and mag- netic properties of the half-metallic ferromagnetic quaternary heusler compounds CoFeMnZ (Z= Al, Ga, Si, Ge...

    work page 2011

  4. [4]

    K. Seema. The effect of pressure and disorder on half-metallicity of CoRuFeSi quaternary heusler al- loy.Intermetallics, 110:106478, 2019

    work page 2019

  5. [5]

    Spin-gapless semiconductors for future spintronics and electronics.Physics Reports, 888:1–57, 2020

    Xiaotian Wang, Zhenxiang Cheng, Gang Zhang, Hongkuan Yuan, Hong Chen, and Xiao-Lin Wang. Spin-gapless semiconductors for future spintronics and electronics.Physics Reports, 888:1–57, 2020

    work page 2020

  6. [6]

    Magnetic and anomalous transport properties in spin-gapless semi- conductor like quaternary heusler alloy CoFeTiSn

    Zhonghao Xia, Zhuhong Liu, Qiangqiang Zhang, Yajiu Zhang, and Xingqiao Ma. Magnetic and anomalous transport properties in spin-gapless semi- conductor like quaternary heusler alloy CoFeTiSn. Journal of Magnetism and Magnetic Materials, 553:169283, 2022

    work page 2022

  7. [7]

    Spin-gapless semi- conducting characteristics and related band topology of quaternary heusler alloy CoFeMnSn.J

    Shuvankar Gupta, Jyotirmoy Sau, Manoranjan Ku- mar, and Chandan Mazumdar. Spin-gapless semi- conducting characteristics and related band topology of quaternary heusler alloy CoFeMnSn.J. Mater. Chem. C, 12:706–716, 2024

    work page 2024

  8. [8]

    Venkateswara, Jadupati Nag, S

    Y . Venkateswara, Jadupati Nag, S. Shanmukharao Samatham, Akhilesh Kumar Patel, P. D. Babu, Manoj Raama Varma, Jayita Nayak, K. G. Suresh, and Aftab Alam. FeRhCrSi: Spin semimetal with spin-valve behavior at room temperature.Phys. Rev. B, 107:L100401, Mar 2023

    work page 2023

  9. [9]

    Harikrishnan, Jatin Kumar Bidika, B

    R. Harikrishnan, Jatin Kumar Bidika, B. R. K. Nanda, Arout J. Chelvane, S. D. Kaushik, P. D. Babu, and Harish Kumar Narayanan. Spin semimetallic behavior and sublattice spin crossover in the fully compensated ferrimagnetic half-heusler compound(Co 0.5Mn0.5)MnAl.Phys. Rev. B, 108:094407, Sep 2023

    work page 2023

  10. [10]

    Lakhan Bainsla, A. I. Mallick, M. Manivel Raja, A. A. Coelho, A. K. Nigam, D. D. Johnson, Aftab Alam, and K. G. Suresh. Origin of spin gapless semiconductor behavior in CoFeCrGa: Theory and experiment.Phys. Rev. B, 92:045201, Jul 2015. 15

    work page 2015

  11. [11]

    X. L. Wang. Proposal for a new class of materi- als: Spin gapless semiconductors.Phys. Rev. Lett., 100:156404, Apr 2008

    work page 2008

  12. [12]

    G. Z. Xu, X. M. Zhang, Z. P. Hou, Y . Wang, E. K. Liu, X. K. Xi, S. G. Wang, W. Q. Wang, H. Z. Luo, W. H. Wang, and G. H. Wu. New spin in- jection scheme based on spin gapless semiconduc- tors: A first-principles study.Europhysics Letters, 111(6):68003, oct 2015

    work page 2015

  13. [13]

    Deepika Rani, Lakhan Bainsla, Aftab Alam, and K. G. Suresh. Spin-gapless semiconductors: Fun- damental and applied aspects.Journal of Applied Physics, 128(22):220902, 12 2020

    work page 2020

  14. [14]

    Crys- tal structure and properties of heusler alloys: A com- prehensive review.Metals, 14(6), 2024

    Asma Wederni, Jason Daza, Wael Ben Mbarek, Joan Saurina, Lluisa Escoda, and Joan-Josep Sunol. Crys- tal structure and properties of heusler alloys: A com- prehensive review.Metals, 14(6), 2024

    work page 2024

  15. [15]

    Reshna Elsa Philip, Rahul Kumar, and S. Manni. Structural, magnetic and electrical properties of heusler alloy Cr 3Al.AIP Conference Proceedings, 2995(1):020151, 01 2024

    work page 2024

  16. [16]

    Origin of d 0 half-metallic character- istic in DO3-type XO3 (X=Li, Na, K and Rb) com- pounds.Journal of Magnetism and Magnetic Mate- rials, 412:95–101, 2016

    Xiaotian Wang, Zhenxiang Cheng, Jianli Wang, Habib Rozale, Juntao Yang, Zheyin Yu, and Guodong Liu. Origin of d 0 half-metallic character- istic in DO3-type XO3 (X=Li, Na, K and Rb) com- pounds.Journal of Magnetism and Magnetic Mate- rials, 412:95–101, 2016

    work page 2016

  17. [17]

    Zhang, X.F

    X.M. Zhang, X.F. Dai, H.Y . Jia, G.F. Chen, H.Y . Liu, H.Z. Luo, Y . Li, X. Yu, G.D. Liu, W.H. Wang, and G.H. Wu. Electronic structures and magnetism of Cr3Z (Z=Si, Ge, Sb) with DO 3 structures.Compu- tational Materials Science, 65:456–460, 2012

    work page 2012

  18. [18]

    Delin Zhang, Binghai Yan, Shu-Chun Wu, J ¨urgen K¨ubler, Guido Kreiner, Stuart S P Parkin, and Clau- dia Felser. First-principles study of the structural stability of cubic, tetragonal and hexagonal phases in Mn3Z(Z=Ga, Sn and Ge) heusler compounds.Jour- nal of Physics: Condensed Matter, 25(20):206006, apr 2013

    work page 2013

  19. [19]

    T. Jeong. Magnetic properties of Mn 3Si from first- principles studies.Physica B: Condensed Matter, 407(5):888–890, 2012

    work page 2012

  20. [20]

    The investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) full-heusler alloys within first principles study.Politeknik Der- gisi, 21:927–936, 2018

    Aytac Erkisi and Gokhan Surucu. The investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) full-heusler alloys within first principles study.Politeknik Der- gisi, 21:927–936, 2018

    work page 2018

  21. [21]

    Ananya Chattaraj, Aloke Kanjilal, and Vijay Kumar. Ab initio study of the structural stability and dirac fermion behaviour in A3B (A = Cr, Mo, W; B = Al, Ga, In, Si, Ge, Sn, Be) and W 3M, (M = Ru, Ta, Re, Os, Ir, Au) compounds.Physica B: Condensed Mat- ter, 646:414315, 2022

    work page 2022

  22. [22]

    G. Y . Gao and Kai-Lun Yao. Antiferromagnetic half- metals, gapless half-metals, and spin gapless semi- conductors: The DO3-type Heusler alloys.Applied Physics Letters, 103(23):232409, 12 2013

    work page 2013

  23. [23]

    A theoretical design of half-metallic compounds by a long range of doping Mn for Heusler-type Cr 3Al.Journal of Applied Physics, 105(8):083717, 04 2009

    Jia Li, Hongjian Chen, Yangxian Li, Yu Xiao, and Zhiqing Li. A theoretical design of half-metallic compounds by a long range of doping Mn for Heusler-type Cr 3Al.Journal of Applied Physics, 105(8):083717, 04 2009

    work page 2009

  24. [24]

    Boekelheide, T

    Z. Boekelheide, T. Saerbeck, Anton P. J. Stampfl, R. A. Robinson, D. A. Stewart, and F. Hellman. Antiferromagnetism in Cr 3Al and relation to semi- conducting behavior.Phys. Rev. B, 85:094413, Mar 2012

    work page 2012

  25. [25]

    Boekelheide, D

    Z. Boekelheide, D. A. Stewart, and F. Hellman. Chemical ordering in Cr 3Al and relation to semi- conducting behavior.Phys. Rev. B, 86:085120, Aug 2012

    work page 2012

  26. [26]

    W. Q. Zhao, X. F. Dai, X. M. Zhang, Z. J. Mo, X. T. Wang, G. F. Chen, Z. X. Cheng, and G. D. Liu. Preparation and physical properties of a Cr 3Al film with a DO3 structure.IUCrJ, 6(4):552–557, Jul 2019

    work page 2019

  27. [27]

    Dominant carrier of pseudo-gap antifer- romagnet Cr 3Al thin film.Physica B: Condensed Matter, 620:413281, 2021

    Kentaro Toyoki, Masayuki Hayashi, Shunsuke Hamaguchi, Noriaki Kishida, Yu Shiratsuchi, Taka- fumi Ishibe, Yoshiaki Nakamura, and Ryoichi Nakatani. Dominant carrier of pseudo-gap antifer- romagnet Cr 3Al thin film.Physica B: Condensed Matter, 620:413281, 2021

    work page 2021

  28. [28]

    Beck Debalay Chakrabarti

    P.A. Beck Debalay Chakrabarti. Transport proper- ties of Cr-Al solid solutions.Elsevier ScienceDirect Journals, 32(7), 1971

    work page 1971

  29. [29]

    M.A. Lind. Measurements of the temperature de- pendence of energy gaps in magnetically ordered Cr- Rich Cr-Al alloys.Journal of the Physical Society of Japan, 53(11):4029 – 4043, 1984

    work page 1984

  30. [30]

    F. J.A. den Broeder, G. van Tendeloo, S. Amelinckx, J. Hornstra, R. de Ridder, J. van Landuyt, and H. J. van Daal. Microstructure of Cr100−xAlx alloys stud- ied by means of transmission electron microscopy and diffraction. ii. discovery of a new phase.phys- ica status solidi (a), 67(1):233–248, sep 1981. 16

    work page 1981

  31. [31]

    Venkateswara, Sachin Gupta, S

    Y . Venkateswara, Sachin Gupta, S. Shanmukharao Samatham, Manoj Raama Varma, Enamullah, K. G. Suresh, and Aftab Alam. Competing magnetic and spin-gapless semiconducting behavior in fully com- pensated ferrimagnetic CrVTiAl: Theory and exper- iment.Phys. Rev. B, 97:054407, Feb 2018

    work page 2018

  32. [32]

    Deepika Rani, Enamullah, Lakhan Bainsla, K. G. Suresh, and Aftab Alam. Spin-gapless semiconduct- ing nature of Co-richCo1+xFe1−xCrGa.Phys. Rev. B, 99:104429, Mar 2019

    work page 2019

  33. [33]

    Lakhan Bainsla, A. I. Mallick, M. Manivel Raja, A. K. Nigam, B. S. D. Ch. S. Varaprasad, Y . K. Takahashi, Aftab Alam, K. G. Suresh, and K. Hono. Spin gapless semiconducting behavior in equiatomic quaternary CoFeMnSi heusler alloy.Phys. Rev. B, 91:104408, Mar 2015

    work page 2015

  34. [34]

    Apex5 software, 2023

    Bruker AXS Inc. Apex5 software, 2023. Bruker AXS Inc., Madison, WI (2023)

    work page 2023

  35. [35]

    Abdul Ahad and D. K. Shukla. A setup for see- beck coefficient measurement through controlled heat pulses.Review of Scientific Instruments, 90(11):116101, 11 2019

    work page 2019

  36. [36]

    Kresse and J

    G. Kresse and J. Furthm ¨uller. Efficient iterative schemes for ab initio total-energy calculations us- ing a plane-wave basis set.Phys. Rev. B, 54:11169– 11186, Oct 1996

    work page 1996

  37. [37]

    Kresse and J

    G. Kresse and J. Furthm ¨uller. Efficiency of ab-initio total energy calculations for metals and semiconduc- tors using a plane-wave basis set.Computational Materials Science, 6(1):15–50, 1996

    work page 1996

  38. [38]

    Kresse and J

    G. Kresse and J. Hafner. Ab initio molecular dynam- ics for liquid metals.Phys. Rev. B, 47:558–561, Jan 1993

    work page 1993

  39. [39]

    Kresse and D

    G. Kresse and D. Joubert. From ultrasoft pseudopo- tentials to the projector augmented-wave method. Phys. Rev. B, 59:1758–1775, Jan 1999

    work page 1999

  40. [40]

    Jianwei Sun, Adrienn Ruzsinszky, and John P. Perdew. Strongly constrained and appropriately normed semilocal density functional.Phys. Rev. Lett., 115:036402, Jul 2015

    work page 2015

  41. [41]

    Monkhorst and James D

    Hendrik J. Monkhorst and James D. Pack. Special points for brillouin-zone integrations.Phys. Rev. B, 13:5188–5192, Jun 1976

    work page 1976

  42. [42]

    Bl ¨ochl, O

    Peter E. Bl ¨ochl, O. Jepsen, and O. K. Andersen. Im- proved tetrahedron method for brillouin-zone inte- grations.Phys. Rev. B, 49:16223–16233, Jun 1994

    work page 1994

  43. [43]

    Alex Zunger, S.-H. Wei, L. G. Ferreira, and James E. Bernard. Special quasirandom structures.Phys. Rev. Lett., 65:353–356, Jul 1990

    work page 1990

  44. [44]

    van de Walle, P

    A. van de Walle, P. Tiwary, M. de Jong, D.L. Olm- sted, M. Asta, A. Dick, D. Shin, Y . Wang, L.-Q. Chen, and Z.-K. Liu. Efficient stochastic generation of special quasirandom structures.Calphad, 42:13– 18, 2013

    work page 2013

  45. [45]

    Kavanagh, and David Scanlon

    Bonan Zhu, Se ´an R. Kavanagh, and David Scanlon. easyunfold: A python package for unfolding elec- tronic band structures.Journal of Open Source Soft- ware, 9(93):5974, 2024

    work page 2024

  46. [46]

    Journal of Applied Crystallography, 40(4):786–790, Aug 2007

    Luk ´aˇs Palatinus and Gervais Chapuis.SUPERFLIP – a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions. Journal of Applied Crystallography, 40(4):786–790, Aug 2007

    work page 2007

  47. [47]

    The crystal- lographic computing system.Institute of physics, Praha, Czech Republic, 01 2006

    V ´aclav Petr ´ıcek and Michal Dusek. The crystal- lographic computing system.Institute of physics, Praha, Czech Republic, 01 2006

    work page 2006

  48. [48]

    https://www.ill.eu/sites/fullprof/php/tutorials.html

    work page

  49. [49]

    Peter J. Webster. Heusler alloys.Contemporary Physics, 10(6):559–577, 1969

    work page 1969

  50. [50]

    Structural and magnetic properties of epitaxial thin films of the equiatomic quaternary CoFeMnSi heusler alloy.Phys

    Lakhan Bainsla, Resul Yilgin, Jun Okabayashi, At- suo Ono, Kazuya Suzuki, and Shigemi Mizukami. Structural and magnetic properties of epitaxial thin films of the equiatomic quaternary CoFeMnSi heusler alloy.Phys. Rev. B, 96:094404, Sep 2017

    work page 2017

  51. [51]

    J. C. Slater. The ferromagnetism of nickel.Phys. Rev., 49:537–545, Apr 1936

    work page 1936

  52. [52]

    The nature of the interatomic forces in metals.Phys

    Linus Pauling. The nature of the interatomic forces in metals.Phys. Rev., 54:899–904, Dec 1938

    work page 1938

  53. [53]

    Guru Dutt Gupt, Yousef Kareri, James Hester, Clemens Ulrich, and R. S. Dhaka. Unveiling the magnetic structure and phase transition ofCr 2CoAl using neutron diffraction.Journal of Applied Physics, 134(11):113901, 09 2023

    work page 2023

  54. [54]

    Jamer, Yung Jui Wang, Gregory M

    Michelle E. Jamer, Yung Jui Wang, Gregory M. Stephen, Ian J. McDonald, Alexander J. Grutter, George E. Sterbinsky, Dario A. Arena, Julie A. Borchers, Brian J. Kirby, Laura H. Lewis, Bernardo Barbiellini, Arun Bansil, and Don Heiman. Com- pensated ferrimagnetism in the zero-moment heusler alloyMn 3Al.Phys. Rev. Appl., 7:064036, Jun 2017

    work page 2017

  55. [55]

    Kittel2007.Introduction to Solid State Physics, 7th Ed. 01 2007. 17

    work page 2007

  56. [56]

    Fecher, Claudia Felser, and J ¨urgen K ¨ubler

    Siham Ouardi, Gerhard H. Fecher, Claudia Felser, and J ¨urgen K ¨ubler. Realization of spin gapless semiconductors: The heusler compoundMn 2CoAl. Phys. Rev. Lett., 110:100401, Mar 2013

    work page 2013

  57. [57]

    G. Z. Xu, Y . Du, X. M. Zhang, H. G. Zhang, E. K. Liu, W. H. Wang, and G. H. Wu. Magneto-transport properties of oriented mn2coal films sputtered on thermally oxidized si substrates.Applied Physics Letters, 104(24):242408, 06 2014

    work page 2014

  58. [58]

    Disordered spin gap- less semiconducting CoFeCrGa heusler alloy thin films on Si(100): experiment and theory.Nanoscale, 15(1):337–349, 2023

    Vireshwar Mishra, Amar Kumar, Lalit Pandey, Nanhe Kumar Gupta, Soumyarup Hait, Vineet Bar- wal, Nikita Sharma, Nakul Kumar, Sharat Chan- dra, and Sujeet Chaudhary. Disordered spin gap- less semiconducting CoFeCrGa heusler alloy thin films on Si(100): experiment and theory.Nanoscale, 15(1):337–349, 2023

    work page 2023

  59. [59]

    Structures, magnetism and transport properties of the potential spin-gapless semiconductor cofemnsi alloy.Journal of Mag- netism and Magnetic Materials, 473:16–20, Mar 2019

    Huarui Fu, Yunlong Li, Li Ma, Caiyin You, Qing Zhang, and Na Tian. Structures, magnetism and transport properties of the potential spin-gapless semiconductor cofemnsi alloy.Journal of Mag- netism and Magnetic Materials, 473:16–20, Mar 2019

    work page 2019

  60. [60]

    van de Walle, P

    A. van de Walle, P. Tiwary, M. de Jong, D.L. Olm- sted, M. Asta, A. Dick, D. Shin, Y . Wang, L.-Q. Chen, and Z.-K. Liu. Efficient stochastic generation of special quasirandom structures.Calphad, 42:13– 18, 2013. 18

    work page 2013