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REVIEW 3 major objections 4 minor 43 references

First-Principles Study of High-Temperature Superconductivity in X2MH6 Compounds under 20 GPa

T0 review · 3 major / 4 minor · reviewed 2026-08-12 · deepseek-v4-flash

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Pith's one-line read At 20 GPa, Mg2IrH6 and Mg2RhH6 are predicted to superconduct at 96.3 K and 80.2 K.

desk verdict A useful but incrementally new hydride screen; the submission is marred by an abstract that contradicts its own Table 2 and by missing 20 GPa stability evidence. read the letter →

arxiv 2411.15683 v3 pith:HPXFWY3U submitted 2024-11-24 cond-mat.supr-con

Jing Luo , Qun Wei , Xiaofei Jia , Meiguang Zhang , Xuanmin Zhu This is my paper · ORCID
classification cond-mat.supr-con
keywords high-temperaturesuperconductorselectron-phononcouplingfirst-principlescalculationshydrogen-richmetalliccompoundsX2MH6structureMg2IrH6Mg2RhvanHovesingularity
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

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

The reading

This paper asks whether the X2MH6 family of ternary hydrides—already known to contain an ambient-pressure superconductor—can be pushed past the liquid-nitrogen temperature with only a modest pressure. Using first-principles electronic-structure and phonon calculations, it predicts that at 20 GPa the compounds Mg2IrH6 and Mg2RhH6 become conventional electron-phonon superconductors with critical temperatures of 96.3 K and 80.2 K. If those numbers hold, these would be hydride superconductors that operate above 77 K without megabar pressures, making them far more plausible for applications than typical hydrogen-rich superconductors. The paper also proposes a mechanism for why some members of the family superconduct and others do not: mid-frequency hydrogen vibrations, a van Hove singularity near the Fermi level, and hydrogen-derived states at the Fermi level all cooperate in the high-temperature members.

What carries the argument

The central object is the X2MH6 structure, a face-centred cubic phase built around an MH6 octahedral unit, which carries the superconductivity through metal-hydrogen vibrations. The critical temperature is obtained from the Allen-Dynes modified McMillan equation, Tc = (omega_log/1.20) exp[-1.04(1+lambda)/(lambda(1-0.62 mu*) - mu*)], which converts the electron-phonon coupling constant lambda and the logarithmic average phonon frequency omega_log into Tc; mu* is the Coulomb pseudopotential, set to 0.1. The argument's mechanism is that in Mg2IrH6 and Mg2RhH6 the mid-frequency phonons (15-40 THz), which are dominated by hydrogen motion, contribute the largest share of the coupling (51.5% for Mg2RhH6), and the electronic structure places a van Hove singularity and substantial hydrogen weight at the Fermi level. The screening pipeline that selects the compounds is mechanical stability via the Born criteria, thermodynamic stability via negative formation and decomposition energies from a materials database, dynamical stability via the absence of imaginary phonons, and metallicity from band-structure calculations.

What would settle it

Compute the decomposition enthalpy of each X2MH6 compound at 20 GPa directly by relaxing all decomposition products under that pressure; if any decomposition energy Ed becomes positive, that compound is not stable at 20 GPa, and the superconducting candidates list would need revision. Alternatively, synthesize Mg2IrH6 or Mg2RhH6 at 20 GPa and measure the resistance drop to check for transitions near 96 K and 80 K.

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Extended reading notes

Core claim

The central claim is that applying 20 GPa to the face-centred cubic X2MH6 structure, with X chosen from Be, Mg, Ca, Sr, Ba and M from Co, Rh, Ir, produces ten stable metallic hydrides, four of which superconduct. Among them Mg2IrH6 and Mg2RhH6 reach computed critical temperatures of 96.3 K and 80.2 K using the Allen-Dynes modified McMillan equation with a Coulomb pseudopotential mu* = 0.1, while Mg2CoH6 and Ca2IrH6 fall below 77 K at 45.8 K and 2.2 K. These values place the two Mg compounds above the liquid-nitrogen line at a pressure of only 20 GPa, much gentler than the roughly 150 GPa needed for most hydrogen-rich high-temperature superconductors. The paper attributes the difference to the strength of mid-frequency (15-40 THz) hydrogen phonons in the electron-phonon coupling, to a van Hove singularity (a sharp feature in the electronic density of states) sitting at the Fermi level in Mg2IrH6, and to a more complex, multi-layered second-band Fermi surface in the two high-temperature members.

Load-bearing premise

The load-bearing premise is that the decomposition energies used to judge thermodynamic stability at 20 GPa come from a database computed at zero pressure and stay valid when pressure is applied; if compression reshuffles those phase energies, the set of stable compounds and hence the list of superconductors could change.

Editorial extensions

If this is right

  • At 20 GPa, Mg2IrH6 and Mg2RhH6 are predicted to superconduct at 96.3 K and 80.2 K, above the 77 K liquid-nitrogen line and at a pressure far lower than the megabar range typical of hydrogen-rich superconductors.
  • Substituting Group II and Group IX elements preserves the X2MH6 motif and yields ten stable metallic hydrides, four of them superconducting, so the family offers a tunable chemical space for hydride superconductivity.
  • Mid-frequency hydrogen phonons (15-40 THz) are the dominant contributors to the electron-phonon coupling in the two high-temperature members; compounds that lack this mid-frequency contribution have markedly lower critical temperatures.
  • The superconducting figure of merit S for Mg2IrH6 (2.20) and Mg2RhH6 (1.83) exceeds the value S=1 assigned to MgB2, indicating that these materials are comparatively attractive when pressure is part of the cost.
  • Molecular dynamics at 200 K shows the two high-temperature structures remain stable over 10 ps, so they are plausible targets for synthesis and measurement at attainable conditions.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • If the zero-pressure decomposition energies used to build the phase diagrams shift under compression, the ten stable compounds could change; re-running the thermodynamic screen with pressure-corrected enthalpies would test the chemical space directly.
  • The paper's mechanism suggests a design rule for this family: keep hydrogen-derived states at the Fermi level and place a van Hove singularity near it, using lighter alkaline-earth cations whose empty states lie high in energy; this could be screened computationally across more X/M combinations.
  • All Tc values are computed with mu* = 0.1; recomputing with other mu* values, or measuring the isotope effect, would show how sensitive the predicted 96.3 K and 80.2 K are to the Coulomb pseudopotential.
  • The family's ambient-pressure members previously predicted at high Tc could be revisited at intermediate pressures between 0 and 20 GPa to map where the superconducting dome peaks.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 4 minor

Summary. The paper uses first-principles calculations to study X2MH6-type hydrides (X = Be, Mg, Ca, Sr, Ba; M = Co, Rh, Ir) at 20 GPa, obtained by substituting atoms in the previously predicted ambient-pressure superconductor Mg2IrH6. After screening for mechanical, thermodynamic, and dynamical stability and excluding a non-metallic phase, the authors report ten stable metallic compounds. Allen-Dynes modified McMillan electron-phonon calculations give superconducting critical temperatures for four of them, with Mg2IrH6 and Mg2RhH6 at 96.3 K and 80.2 K, respectively, at 20 GPa; Mg2CoH6 and Ca2IrH6 are calculated at 45.8 K and 2.2 K. The paper attributes the higher Tc values to mid-frequency hydrogen phonons, van Hove singularities near the Fermi level, and complex Fermi-surface topology. The arXiv abstract, however, states different headline numbers (ten superconducting compounds and three Tc values above 100 K), which is inconsistent with the full text and Table 2.

Significance. If the thermodynamic stability at 20 GPa is confirmed, the prediction of Tc above 77 K at a modest pressure of 20 GPa would be a meaningful step because most high-Tc hydrides require hundreds of GPa. The electron-phonon protocol is standard (VASP relaxation, PHONOPY phonons, Quantum ESPRESSO EPC, Allen-Dynes McMillan with mu* = 0.1), and the paper makes falsifiable predictions for specific compounds. The two headline compounds were, however, already predicted to be ambient-pressure superconductors (Dolui et al. reported 160 K for Mg2IrH6; Sanna et al., Cerqueira et al. reported 77 K and 59.4 K, respectively), so the incremental contribution is the 20 GPa extension and the substitutional screening. The mechanistic discussion of mid-frequency hydrogen phonons and van Hove singularities is plausible and useful, but the significance is currently conditional on a missing pressure-dependent stability proof and on resolving the abstract/text inconsistency.

major comments (3)
  1. [Section 3, Table 1] The thermodynamic stability of the ten X2MH6 compounds at 20 GPa is not established by the evidence presented. The decomposition energies Ed in Table 1 are obtained from OQMD total energies, which are zero-pressure, zero-temperature DFT energies without a PV term. At 20 GPa the relevant quantity is H = E + PV, and the PV contributions differ between the X2MH6 phase and the decomposition products; for hydrides the reference H2 phase at 20 GPa is a dense solid, not the 1/2 H2 gas used in several pathways. For Mg2IrH6, Ed = -0.041 eV is so small that pressure corrections of a few hundredths of an eV can change its sign, so the claim that Mg2IrH6 and Mg2RhH6 are stable at 20 GPa, which underpins the reported Tc values, is not demonstrated. A 20 GPa convex-hull calculation with pressure-corrected reference phases is required.
  2. [Section 3, Eq. (1)] The formation-energy screen used to select the twelve mechanically stable structures is based on average elemental energies E(X), E(M), and E(H) without pressure corrections, so it does not constitute a thermodynamic stability criterion at 20 GPa. The paper cites Dolui et al.'s 20 GPa convex hull only for Mg2IrH6; for the other nine compounds no pressure-dependent hull is provided, so the screening funnel that produces the ten metallic candidates, including the two high-Tc phases, is not actually demonstrated at the working pressure.
  3. [Abstract and Conclusion] The arXiv abstract and the full-text abstract report mutually inconsistent central results. The arXiv abstract states that ten of the eleven stable compounds exhibit superconducting transition temperatures and that three compounds (Mg2CoH6, Mg2RhH6, and Mg2IrH6) exceed 100 K, while the full-text abstract, Table 2, and Conclusion state that only four compounds are superconductors, with Mg2CoH6 at 45.8 K and Ca2IrH6 at 2.2 K, and only Mg2IrH6 and Mg2RhH6 exceeding 77 K. This contradiction must be resolved before the paper can be evaluated, since it changes the headline claim of the study.
minor comments (4)
  1. [Table 2] The statement that applied pressure enhances Tc relative to previous reports should be reconciled with the fact that Dolui et al. reported Tc = 160 K for Mg2IrH6 at 0 GPa, whereas the present work reports 96.3 K at 20 GPa; if the comparison is intended only against Refs. [38,39], that should be stated explicitly.
  2. [Section 2] The sensitivity of the Allen-Dynes Tc to the Coulomb pseudopotential mu* is not discussed; a short analysis with mu* in the 0.1-0.16 range would strengthen the quantitative claim.
  3. [Section 3, Figure 3] The description of the AIMD simulation at 200 K does not specify the ensemble or whether the 20 GPa pressure was applied; please clarify.
  4. [Section 3] The superconducting figure of merit S is used without giving its defining formula or numerical values for the pressure term; a one-sentence definition would make the comparison with MgB2 (S = 1) reproducible.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the superconducting critical temperatures are computed from first-principles electron-phonon couplings and a fixed, conventional Coulomb parameter, with no fitted parameter, self-citation chain, or definitional reduction found.

full rationale

The paper's central predictions are Tc = 96.3 K for Mg2IrH6 and 80.2 K for Mg2RhH6 at 20 GPa (Table 2). These follow from Eq. (2), the Allen-Dynes modified McMillan equation, evaluated with lambda and omega_log obtained from Quantum ESPRESSO electron-phonon calculations (Eq. (3)) and with mu* set to a fixed 0.1. Nothing in the paper fits lambda, omega_log, or mu* to the comparison values quoted from refs [19], [38], and [39]; indeed the 20 GPa result for Mg2IrH6 (96.3 K) differs from all quoted 0 GPa values (160, 77.0, and 59.4 K), so the prediction is not forced to reproduce those numbers. The stability screen at 20 GPa is not circular: the choice of 20 GPa is based on Dolui et al.'s published convex hull [19], an external prior result, and the decomposition-energy analysis in Table 1 is computed from OQMD energies. The possible lack of pressure correction in that OQMD analysis is a physical-accuracy concern, not a circular reduction: the stability test is not defined in terms of the superconducting Tc it is supposed to support. The only self-citations, refs [31], [32], and [37], are used for the standard formation-energy expression and for the standard Eliashberg relation lambda = 2 integral alpha^2 F / omega d omega; these are textbook formulas and are not load-bearing claims specific to this work. No equation is assumed equal to the quantity it is claimed to predict, and no input parameter is renamed as an output. The mechanistic analyses (van Hove singularities, hydrogen phonon contributions, ELF, and Fermi surface topology) are explanatory interpretations of the same first-principles data rather than independent predictions, but they are not used to back-calculate Tc. Accordingly, the derivation is self-contained against the external benchmark values, and no circular step can be exhibited.

Assumptions & free parameters 2 free parameters · 4 assumptions · 0 invented entities

No new physical entities are introduced. The main hand-set input is mu*, and the main unverified modeling assumptions are the validity of DFT-PBE phonons and electron-phonon coupling, the harmonic approximation, the Allen-Dynes formula, and the pressure transferability of OQMD decomposition energies.

free parameters (2)
  • Coulomb pseudopotential mu* = 0.1
    Set by hand in Equation (2); no sensitivity analysis is given, and the reported Tc values depend strongly on it.
  • Gaussian smearing width = 0.05 eV
    Used for phonon and EPC calculations; a numerical broadening choice that is not tested for convergence.
assumptions (4)
  • domain assumption DFT-PBE with PAW potentials gives reliable electronic structure, phonons, and electron-phonon coupling for these hydrides.
    The entire screening and Tc computation rests on this; no benchmark against experiment or higher-level theory is provided in the paper.
  • domain assumption The Allen-Dynes modified McMillan equation with mu* = 0.1 estimates Tc accurately.
    Equation (2) is used with mu* = 0.1; the Coulomb parameter is not justified for these specific materials.
  • domain assumption OQMD decomposition energies are valid at 20 GPa.
    Table 1 uses OQMD phases to compute decomposition energies; OQMD entries are not pressure-corrected, so stability at 20 GPa is assumed.
  • domain assumption Harmonic phonon approximation captures the lattice dynamics and electron-phonon coupling at 20 GPa.
    Phonon spectra and alpha^2F are obtained from harmonic DFPT and finite-displacement methods; anharmonic effects are neglected.

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Cite this review

Pith. "Pith review of First-Principles Study of High-Temperature Superconductivity in X2MH6 Compounds under 20 GPa." pith.science (2026). https://pith.science/paper/HPXFWY3U

@misc{pith2026241115683,
  author       = {Pith},
  title        = {Pith review of: First-Principles Study of High-Temperature Superconductivity in X2MH6 Compounds under 20 GPa},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/HPXFWY3U}},
  note         = {Machine review of arXiv:2411.15683}
}
read the original abstract

Research on high-temperature superconductors has primarily focused on hydrogen-rich compounds, however, the need for extreme pressures limits their practical applications. The X2MH6-type structure Mg2IrH6 stands out because it exhibits superconductivity at 160 K under ambient pressure. This study investigates methods to increase the superconducting transition temperature of this structure via atomic substitution and low-pressure treatment and assess the mechanical, thermodynamic, and dynamic stability of structures obtained by substituting Mg and Ir atoms in Mg2IrH6 with elements from the same groups using first-principles calculations. The findings identify 11 stable ternary compounds, 10 of which exhibit superconducting transition temperatures, with three compounds, Mg2CoH6, Mg2RhH6, and Mg2IrH6, exceeding 100 K, classifying them as high-temperature superconductors. Their superconducting figure of merit S values are 2.71, 3.35, and 3.83, respectively, suggesting strong practical application potential. The analysis results indicate that mid-frequency hydrogen phonons significantly enhance superconducting properties via electron-phonon coupling. The band structure study highlights the importance of van Hove singularities near the Fermi level. In addition, electron localization function and Fermi surface topology analyses reveal that the Fermi surface shape and density of states are crucial for increasing superconducting transition temperatures.

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Works this paper leans on

43 extracted references · 17 canonical work pages

  1. [1]

    Cooper L N, Bardeen J and Schrieffer J 1957 Theory of superconductivity Phys. Rev. 108 1175. https://doi.org/10.1119/1.1935097

    work page doi:10.1119/1.1935097 1957

  2. [3]

    Wang Y , Lv J, Zhu L and Ma Y 2012 CALYPSO: A method for crystal structure prediction Comput. Phys. Commun. 183 2063-2070. http://dx.doi.org/10.1088/0953-8984/26/3/035402

    work page doi:10.1088/0953-8984/26/3/035402 2012

  3. [2]

    Phys.: Condens.Matter

    Wu S Q, Ji M, Wang C Z, Nguyen M C, Zhao X, Umemoto K, Wentzcovitch R M and Ho K M 2014 An adaptive genetic algorithm for crystal structure prediction J. Phys.: Condens.Matter. 26 035402. http://dx.doi.org/10.1088/0953- 8984/26/3/035402

    doi:10.1088/0953- 2014

  4. [4]

    Pickett W E 2023 Colloquium: Room temperature superconductivity: The roles of theory and materials design Rev. Mod. Phys. 95 021001. http://dx.doi.org/10.1103/RevModPhys.95.021001

    doi:10.1103/revmodphys.95.021001 2023

  5. [5]

    Sun, Natl

    Wang J et al 2023 MAGUS: machine learning and graph theory assisted universal structure searcher J. Sun, Natl. Sci. Rev. 10 nwad128. http://dx.doi.org/10.1093/nsr/nwad128

    work page doi:10.1093/nsr/nwad128 2023

  6. [6]

    Saha S, Di Cataldo S, Giannessi F, Cucciari A, von der Linden W and Boeri L 2023 Mapping superconductivity in high-pressure hydrides: The Superhydra project Phys. Rev. Mater. 7 054806. http://dx.doi.org/10.1103/PhysRevMaterials.7.054806

    work page doi:10.1103/physrevmaterials.7.054806 2023

  7. [7]

    Peng F, Sun Y , Pickard C J, Needs R J, Wu Q and Ma Y 2017 Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room- Temperature Superconductivity Phys. Rev. Lett. 119 107001. https://doi.org/10.1103/PhysRevLett.119.107001

    doi:10.1103/physrevlett.119.107001 2017

  8. [8]

    Liu H, Naumov, I I, Hoffmann R, Ashcroft N W and Hemley R J 2017 Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure Proc. Natl. Acad. Sci. 114 6990-6995. http://dx.doi.org/10.1073/pnas.1704505114

    doi:10.1073/pnas.1704505114 2017

Show all 43 references
  1. [9]

    Duan D et al 2014 Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity Sci. Rep. 4 6968. https://doi.org/10.1038/srep06968 16

    2014 doi

  2. [10]

    http://dx.doi.org/10.1038/nature14964

    Drozdov A P, Eremets M I, Troyan I A, Ksenofontov V and Shylin S I 2015 Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system Nature 525 73-76. http://dx.doi.org/10.1038/nature14964

    2015 doi

  3. [11]

    http://dx.doi.org/10.1038/s41586-019-1201- 8

    Drozdov A P et al 2019 Superconductivity at 250 K in lanthanum hydride under high pressures Nature 569 528-531. http://dx.doi.org/10.1038/s41586-019-1201- 8

    2019 doi

  4. [12]

    Somayazulu M et al 2019 Evidence for superconductivity above 260 K in lanthanum superhydride at megabar pressures Phys. Rev. Lett. 122 027001. http://dx.doi.org/10.1103/PhysRevLett.122.027001

    2019 doi

  5. [13]

    Kong P et al 2021 Superconductivity up to 243 K in the yttrium-hydrogen system under high pressure Nat. Commun. 12 5075. http://dx.doi.org/10.1038/s41467- 021-25372-2

    2021 doi

  6. [14]

    Sun Y , Lv J, Xie Y , Liu H and Ma Y 2019 Route to a superconducting phase above roomtemperature in electron-doped Hydride compounds under high pressure Phys. Rev. Lett. 123 097001. http://dx.doi.org/10.1103/PhysRevLett.123.097001

    2019 doi

  7. [15]

    An D et al 2024 Thermodynamically stable room-temperature superconductors in Li-Na hydrides under high pressures Adv. Funt. Mater. 2418692 https://doi.org/10.1002/adfm.202418692

    2024 doi

  8. [16]

    Boeri L and Bachelet G B 2019 Viewpoint: the road to room-temperature conventional superconductivity J. Phys. Condens. Matter. 31 234002. http://dx.doi.org/10.1088/1361-648X/ab0db2

    2019 doi

  9. [17]

    Flores-Livas J A, Boeri L, Sanna A, Profeta G, Arita R and Eremets M 2020 A perspective on conventional high-temperature superconductors at high pressure: Methods and materials Physics. Reports. 856 1-78. http://dx.doi.org/10.1016/j.physrep.2020.02.003

    2020 doi

  10. [18]

    Gupta S K and Jha P K 2013 Dynamical stability of the lanthanum dihydride under high pressure: A density functional lattice dynamics approach Int. J. Hydrogen Energy 38 4654-4663. https://doi.org/10.1016/j.ijhydene.2013.01.179 17

    2013 doi

  11. [19]

    Dolui K, Conway L J, Heil C, Strobel T A, Prasankumar R P and Pickard C J 2024 Feasible Route to High-Temperature Ambient-Pressure Hydride Superconductivity Phys. Rev. Lett. 132 166001. http://dx.doi.org/10.1103/PhysRevLett.132.166001

    2024 doi

  12. [20]

    Today Phys

    Zheng F et al 2024 Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra Mater. Today Phys. 42 101374. https://doi.org/10.1016/j.mtphys.2024.101374

    2024

  13. [21]

    Kresse G and Furthmüller J 1996 Efficient iterative schemes for ab initio total- energy calculations using a plane-wave basis set Phys. Rev. B 54 11169. https://doi.org/10.1103/PhysRevB.54.11169

    1996 doi

  14. [22]

    Kresse G and Joubert D 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758. https://doi.org/10.1103/PhysRevB.59.1758

    1999 doi

  15. [23]

    Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865. https://doi.org/10.1103/PhysRevLett.77.3865

    1996 doi

  16. [24]

    Monkhorst H J and Pack J D 1976 Special points for Brillouin-zone integrations Phys. Rev. B 13 5188-5192. http://dx.doi.org/10.1103/PhysRevB.13.5188

    1976 doi

  17. [25]

    Cui Z, Sun Y , Li J and Qu J 2007 Combination method for the calculation of elastic constants Phys. Rev. B 75 214101. http://dx.doi.org/10.1103/PhysRevB.75.214101

    2007 doi

  18. [26]

    Togo A and Tanaka I 2015 First principles phonon calculations in materials science Scr. Mater. 108 1-5. http://dx.doi.org/10.1016/j.scriptamat.2015.07.021

    2015 doi

  19. [27]

    Baroni S, De Gironcoli S, Dal Corso A and Giannozzi P 2001 Phonons and related crystal properties from density-functional perturbation theory Rev. Mod. Phys. 73 515. https://doi.org/10.1103/RevModPhys.73.515

    2001 doi

  20. [28]

    Giannozzi P et al 2009 QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys. Condens. Matter. 21 395502. http://dx.doi.org/10.1088/0953-8984/21/39/395502 18

    2009 doi

  21. [29]

    Allen P B and Dynes R C 1975 Transition temperature of strong-coupled superconductors reanalyzed Phys. Rev. B 12 905-922. http://dx.doi.org/10.1103/PhysRevB.12.905

    1975 doi

  22. [30]

    Mouhat F and Coudert F X 2014 Necessary and sufficient elastic stability conditions in various crystal systems Phys. Rev. B 90 224104. http://dx.doi.org/10.1103/PhysRevB.90.224104

    2014 doi

  23. [31]

    Wei Q, Yang J X, Jia X F, Luo J, Zhang M G and Zhu X M 2025 Crystal structures, mechanical properties, and electronic structure analysis of ternary FeCrAl alloys. Phys. Lett. A 533 130228. https://doi.org/10.1016/j.physleta.2025.130228

    2025

  24. [32]

    Luo J, Zhang M G, Jia X F and Wei Q 2025 Study of the stable structures and properties of Ru2Al5. Chin. Phys. B 34 016301. http://doi.org/10.1088/1674- 1056/ad92fe

    2025 doi

  25. [33]

    Xie H et al 2019 High-temperature superconductivity in ternary clathrate YCaH12 under high pressures J. Phys. Condens. Matter. 31 245404. http://dx.doi.org/10.1088/1361-648X/ab09b4

    2019 doi

  26. [34]

    Solid State Sci

    Alam M A, Parvin F and Naqib S H 2024 Pressure dependent physical properties of a potential high-Tc superconductor ScYH6: insights from first-principles study. Solid State Sci. 152 107551. https://doi.org/10.1016/j.solidstatesciences.2024.107551

    2024

  27. [35]

    http://dx.doi.org/10.1007/s11837-013-0755-4

    Saal J E, Kirklin S, Aykol M, Meredig B and Wolverton C 2013 Materials design and discovery with high-throughput density functional theory: the open quantum materials database (OQMD) JOM 65 1501-1509. http://dx.doi.org/10.1007/s11837-013-0755-4

    2013 doi

  28. [36]

    Kirklin S, Saal J E, Meredig B, Thompson A, Doak J W, Aykol M, Rühl S and Wolverton C 2015 The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies npj Comput. Mater. 1 15010. http://dx.doi.org/10.1038/npjcompumats.2015.10 19

    2015 doi

  29. [37]

    Yan H, Zhang W, Chen L, Zhang Y , Wang H Zhang M and Wei Q 2025 Structural, strength and fracture mechanisms of superconducting transition metal nitrides TM3N5 (TM= W and Mo) Phys. Chem. Chem. Phys. 27, 6134-6145. https://doi.org/10.1039/d4cp04821k

    2025 doi

  30. [38]

    Sanna A, Cerqueira T F T, Fang Y W, Errea I, Ludwig A and Marques M A L 2024 Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds npj Comput. Mater. 10 44. http://dx.doi.org/10.1038/s41524-024-01214-9

    2024 doi

  31. [39]

    https://doi.org/10.1002/adfm.202404043

    Cerqueira T F T, Fang Y W, Errea I, Sanna A and Miguel A L 2024 Searching Materials Space for Hydride Superconductors at Ambient Pressure Adv Funct Mater 34 2404043. https://doi.org/10.1002/adfm.202404043

    2024 doi

  32. [40]

    C 261 259-262

    Jha P K and Sanyal S P 1996 A lattice dynamical study of the role of pressure on Raman modes in high-Tc HgBa2CuO4 Phys. C 261 259-262. https://doi.org/10.1016/0921-4534(96)00148-7

    1996 doi

  33. [41]

    Pickard C J, Errea I and Eremets M I 2020 Superconducting Hydrides Under Pressure Annu. Rev. Condens. Matter Phys. 11 57-76. http://dx.doi.org/10.1146/annurev-conmatphys-031218-013413

    2020 doi

  34. [42]

    Wang X, Pickett W E, Hutcheon M, Prasankumar R P and Zurek E 2024 Why Mg2IrH6 is predicted to be a high‐temperature superconductor, but Ca2IrH6 is not Angew. Chem. 136 e202412687. https://doi.org/10.1002/ange.202412687

    2024 doi

  35. [43]

    Belli F, Novoa T, Contreras-Garcia J and Errea I 2021 Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors Nat. Commun. 12 5381. http://dx.doi.org/10.1038/s41467-021- 25687-0

    2021 doi

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