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REVIEW 3 major objections 6 minor 53 references

High-temperature superconductivity in Li$_2$AuH$_6$ mediated by strong electron-phonon coupling under ambient pressure

T0 review · 3 major / 6 minor · reviewed 2026-08-10 · deepseek-v4-flash

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Pith's one-line read A cubic lithium-gold hydride, Li2AuH6, is predicted to be an ambient-pressure superconductor with Tc near 140 K, driven by strong coupling to phonons that include lithium as well as Au-H octahedron vibrations.

desk verdict A promising ambient-pressure hydride superconductor candidate whose Tc and synthesis route both need extra evidence before the 140 K number is trusted. read the letter →

arxiv 2501.12222 v2 pith:5JATAD4L submitted 2025-01-21 cond-mat.supr-con cond-mat.mtrl-scics.AIphysics.comp-ph

Zhenfeng Ouyang , Bo-Wen Yao , Xiao-Qi Han , Peng-Jie Guo , Ze-Feng Gao , Zhong-Yi Lu This is my paper · ORCID
classification cond-mat.supr-concond-mat.mtrl-scics.AIphysics.comp-ph
keywords high-temperaturesuperconductivityhydridesuperconductorsambientpressureelectron-phononcouplingLi2AuH6first-principlescalculationsAIinversedesignternaryhydrides
topics High-Temperature Superconductivity
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 predicts that a cubic lithium-gold hydride, Li2AuH6, becomes a superconductor at roughly 140 K without any external pressure. The prediction comes from an AI-driven inverse-design search followed by density-functional theory and electron-phonon calculations, which give an electron-phonon coupling constant $\lambda = 2.84$. The paper also proposes a concrete synthesis route from the known compounds LiH and LiAu, arguing that the target phase is metastable by only 38 meV per atom. A detailed analysis finds that the strongest pairing glue comes from phonons involving vibrations of lithium atoms together with Au-H octahedra, not only from hydrogen-based modes emphasized in earlier hydride work. If correct, this would show that ambient-pressure high-$T_c$ conventional superconductivity is reachable in multicomponent hydrides and that searching for strongly coupled phonon modes, rather than metallic covalent bonds alone, is a productive design rule.

What carries the argument

The central object is the cubic Li2AuH6 crystal, with Au-H octahedra hosting a van Hove singularity at the W point and all Fermi-level states coming from Au-5d and H-1s orbitals. The mechanism is carried by three specific phonon modes: a breathing $E_g$ mode of the Au-H octahedron at $\Gamma$ (~140 meV) and two X-point modes, $A_{1g}$ (~20 meV) and $E_g$ (~30 meV), in which Li and H vibrate oppositely. These modes strongly modulate the charge density localized around H atoms (as shown by the electron localization function), yielding a total electron-phonon coupling $\lambda = 2.84$. The superconducting gap is obtained by solving anisotropic Migdal-Eliashberg equations on a $48\times48\times48$ electron grid with $\mu^* = 0.1$, giving $T_c \approx 140$ K.

What would settle it

React 6LiH and 5Au under the proposed ambient-pressure conditions and measure the resistivity and magnetic susceptibility of the product: failure to form Li2AuH6 (for example, decomposition into LiH and LiAu) or the absence of zero resistance and diamagnetism near 140 K would refute the central prediction.

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Extended reading notes

Core claim

On the paper's own terms, the central discovery is that the cubic 216-type hydride Li2AuH6, isostructural to Mg2IrH6, is dynamically stable at ambient pressure, thermodynamically metastable (38 meV/atom above the 6LiH + 5Au reactant mixture, below the 80 meV/atom empirical threshold), and has superconducting transition temperature $T_c \approx 140$ K with electron-phonon coupling constant $\lambda = 2.84$ from anisotropic Eliashberg calculations. The Au-H octahedra provide a breathing $E_g$ mode at $\Gamma$ near 140 meV, but the largest contribution (about 70% of total $\lambda$) comes from low-frequency $A_{1g}$ and $E_g$ modes at the X point in which Li atoms vibrate together with H atoms. The authors conclude that strong electron-phonon coupling can arise without metallic covalent bonds, and they propose 'BCS superconducting units'—strongly coupled phonon modes—as the design target for high-$T_c$ conventional superconductors.

Load-bearing premise

The prediction that Li2AuH6 can actually be made relies on the assumption that being only 38 meV/atom above the proposed reactant mixture, with no computed kinetic barriers, is enough for a real synthesis route to exist; if the reaction is blocked or a more stable competing phase appears, the ambient-pressure claim cannot be realized even if the superconductivity calculation is correct.

Editorial extensions

If this is right

  • If the prediction holds, Li2AuH6 would be one of the first hydride superconductors working at ambient pressure, bypassing the megabar pressures required for H3S, LaH10, and related phases.
  • The proposed reaction 6LiH + 5Au → Li2AuH6 + 4LiAu gives experimentalists a concrete starting point; the small 38 meV/atom metastability margin suggests synthesis might be achieved with quenching or catalysts.
  • The finding that Li vibrations contribute about 70% of $\lambda$ implies that design rules for hydride superconductors should treat light non-hydrogen atoms as potential pairing-glue providers, not just hydrogen sublattices.
  • The 'BCS superconducting unit' concept—identifying phonon modes that strongly couple to electrons and stabilizing them in a lattice—offers a search strategy that can be combined with high-throughput calculations and AI structure prediction.

Reading between the lines

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

  • One testable extension is to scan other 216-type A2MH6 compounds for low-frequency modes where the A-site cation vibrates against H; the paper's mechanism predicts these can dominate $\lambda$ even when the cation is electropositive, which phonon calculations could verify quickly.
  • The 38 meV/atom metastability margin rests on the surveyed convex hull; a more exhaustive search including LiAu, LiH, Li3Au, and possible Li-Au-H ternaries with different stoichiometries could either confirm the proposed route or reveal a more stable competitor that blocks synthesis.
  • If ambient-pressure $T_c \sim 140$ K is confirmed, electron or hole doping of Li2AuH6 might further tune $T_c$, since the paper shows the van Hove singularity already sits near the Fermi level and controls the electronic states that couple weakly.
  • The authors' emphasis on strong-EPC phonon modes suggests a broader heuristic: noble-metal hydrides with ionic rather than covalent metal-H bonding, such as Ag or Pd variants, may be worth re-examining with the same Wannier-based Eliashberg pipeline.
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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 / 6 minor

Summary. The manuscript reports a computational prediction that cubic Li2AuH6, identified by the authors' InvDesFlow AI search engine, is dynamically stable and thermodynamically metastable under ambient pressure, with a proposed synthesis route 6LiH + 5Au → Li2AuH6 + 4LiAu. Using DFT (PBE) and EPW calculations, the authors compute a total electron-phonon coupling constant λ = 2.84 and solve the anisotropic Eliashberg equations with μ* = 0.1, obtaining a superconducting transition temperature Tc ≈ 140 K at ambient pressure. They identify the dominant coupling contributions as the Eg breathing mode of the Au-H octahedra at Γ and two modes at X (A1g and Eg) that involve Li vibrations, and they use these findings to propose a design heuristic: intercalating atoms into binary or ternary hydrides to introduce additional phonon modes with strong electron-phonon coupling.

Significance. If the prediction is correct, Li2AuH6 would be a rare example of an ambient-pressure hydride superconductor with a very high Tc, and the proposed role of Li-derived phonon modes would broaden the design space beyond the H-octahedron breathing modes highlighted in earlier work. The central superconductivity result is a genuine first-principles prediction rather than a fit to experimental data, and the mode-resolved EPC analysis gives a concrete, falsifiable mechanism. The use of Wannier-interpolated EPW calculations, the anisotropic Eliashberg treatment, and the explicit identification of specific modes (Eg at Γ, A1g/Eg at X) that dominate λ are notable strengths. The significance is currently limited by two load-bearing gaps: the thermodynamic synthesis argument is not based on a global convex-hull distance, and the quoted Tc has no reported convergence or sensitivity analysis with respect to μ* and the electron smearing width.

major comments (3)
  1. [Results and Analysis, Fig. 1(b) and the paragraph following Eq. (4)] The claim that Li2AuH6 is experimentally synthesizable rests on the statement that the product side of 6LiH + 5Au → Li2AuH6 + 4LiAu lies only ~38 meV/atom above the reactant side. This is a reaction energy relative to one chosen reactant mixture, not the distance from the global Li-Au-H convex hull, which is the quantity calibrated in the cited metastability survey [47]. The manuscript does not report the hull distance for Li2AuH6, does not compare against competing ternary phases, and includes no kinetic barrier or decomposition-pathway calculations. The authors' own statement that the phase 'may decompose or transform into other phases during synthesis' underscores that the synthesis claim is unsecured. In addition, the 38 meV/atom difference is small enough that hydrogen zero-point energies, which are not discussed, could alter the conclusion. I request a full convex-hull construction for the Li-Au-H system at the same computational settings, reporting the hull distance of Li2AuH6, and ideally an estimate of at least one competing decomposition barrier.
  2. [Methods (EPW parameters) and Fig. 4(a)] The central quantitative result, Tc ≈ 140 K, is obtained from the anisotropic Eliashberg equations with a single Coulomb pseudopotential μ* = 0.1 and with a 90 meV Gaussian smearing for the electron δ functions in the EPC integrals. No convergence study with respect to the electron smearing width or the fine-grid density is reported, and no μ* variation is shown. With λ = 2.84 the system is deep in the strong-coupling regime, and Tc is expected to be sensitive to both the smearing width, which controls the sampling of the Fermi surface, and the precise value of μ*. Please report Tc as a function of μ* (e.g., 0.08–0.15) and of the electron smearing (e.g., 30–120 meV), together with grid-convergence checks for λ and α2F(ω). Without these, the 140 K value cannot be assessed as a prediction with a quantified uncertainty.
  3. [Discussion and Conclusion, 'BCS superconducting unit' paragraph] The proposed design principle—that intercalating atoms into existing hydrides introduces additional strongly coupled phonon modes—is plausible but is currently supported mainly by the single example of Li2AuH6. The claim that this is a more effective approach than searching for metallic σ-bonding electrons would be strengthened by a test on at least one additional A2MH6-type compound or by a clear chemical rationale for why Li vibrations couple so strongly here but not in the previously studied Mg2IrH6 family. As written, the generality of the proposal goes beyond the presented evidence.
minor comments (6)
  1. [Methods, sentence preceding Eq. (2)] The word 'intergration' should be 'integration' in the sentence preceding Eq. (2).
  2. [Results and Analysis, comparison with Li-Pd-H system] In the final paragraph of Results and Analysis, 'Li-Ag-H here' appears to be a typo; the paper is about Li2AuH6, and no Li-Ag-H compound is otherwise defined in the text. Please correct this and clarify the intended comparison.
  3. [Fig. 1(b) and its caption] Figure 1(b) is captioned 'Ternary convex hulls of Li-Au-H systems,' but the text only discusses a reaction energy for one route. Please clarify what is actually plotted; if a global convex hull was constructed, report the hull distance of Li2AuH6 explicitly, and if only the proposed reaction routes are shown, state that clearly to avoid confusion with a full hull calculation.
  4. [References [34,35]] The Supplemental Material is referenced only through an APS placeholder and is not included in the arXiv posting. Please include the Supplemental Material text or a permanent repository link, and briefly summarize the InvDesFlow candidate-generation and selection criteria in the main text so that the AI search component is reproducible.
  5. [Fig. 3(a)] The color scale used to represent λqν in the phonon spectrum is not labeled with numerical values. Adding a color bar would allow the reader to visually identify the modes that dominate the coupling.
  6. [Fig. 4(a)] The superconducting gap is reported in normalized units; please also state the actual gap value in meV or provide the zero-temperature gap magnitude, since the text currently gives only a value at 55 K.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity: the superconducting Tc emerges from a conventional DFT/EPW calculation with no fitted experimental target; self-citations to the AI engine are not load-bearing.

full rationale

The central claim, Tc ~ 140 K under ambient pressure, is derived from first-principles density-functional theory and EPW electron-phonon coupling calculations. The electron-phonon constant lambda = 2.84 is obtained from the Migdal-Eliashberg matrix elements, and Tc is obtained by solving the anisotropic Eliashberg equations with mu* = 0.1, a standard assumption rather than a fitted parameter. No experimental superconducting temperature is used as an input, so the prediction is not statistically forced. The InvDesFlow AI engine is author-developed and self-cited, but it is used only to narrow candidate structures; the superconductivity claim is then independently verified by conventional DFT/EPW calculations, and the engine's source code is made available. The thermodynamic metastability argument uses an external benchmark from Sun et al. for the 80 meV/atom threshold, and the 38 meV/atom energy difference is a computed quantity relative to a proposed reaction route, not a fitted value. The acknowledged possibility that the metastable phase may decompose or transform during synthesis is a real kinetic and competing-phase limitation, but it is a correctness risk about experimental realizability, not circular reasoning. No step in the derivation reduces by definition or by self-citation to its own inputs.

Assumptions & free parameters 1 free parameters · 4 assumptions · 0 invented entities

The central claim depends sensitively on the assumed mu* value and on the completeness of both the thermodynamic convex hull and the AI search's structure space. The interpretation of Li vibrations as a strong EPC source is a post-hoc observation that does not involve additional fitted parameters.

free parameters (1)
  • Coulomb pseudopotential mu* = 0.1
    Chosen as a conventional value for hydrides; the reported Tc depends strongly on this screening parameter in strong-coupling Eliashberg theory, and no sensitivity scan is provided.
assumptions (4)
  • domain assumption PBE-GGA DFT correctly describes the electronic structure, lattice dynamics, and electron-phonon matrix elements of Li2AuH6
    The entire superconductivity prediction uses PBE functional and optimized norm-conserving Vanderbilt pseudopotentials; no comparison to hybrid functionals or experimental data is given.
  • domain assumption The Migdal-Eliashberg formalism with mu*=0.1 and the quoted Gaussian smearing parameters gives a converged Tc
    Tc is obtained by solving anisotropic Eliashberg equations; the strong-coupling value lambda=2.84 is near the limits where these approximations are well tested.
  • domain assumption The thermodynamic convex hull used for the Li-Au-H system includes all relevant competing phases, so the proposed 6LiH + 5Au reaction is the relevant route
    The formation energy comparison uses a limited set of phases (LiAu, Li3Au, LiH, etc.); a more comprehensive hull could change the metastability conclusion.
  • domain assumption The AI search engine's structure generation covers the relevant low-energy region of the Li-Au-H phase space
    The candidate Li2AuH6 is accepted from the AI search without a systematic enumeration or an explicit statement of the search completeness.

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Cite this review

Pith. "Pith review of High-temperature superconductivity in Li$_2$AuH$_6$ mediated by strong electron-phonon coupling under ambient pressure." pith.science (2026). https://pith.science/paper/5JATAD4L

@misc{pith2026250112222,
  author       = {Pith},
  title        = {Pith review of: High-temperature superconductivity in Li$_2$AuH$_6$ mediated by strong electron-phonon coupling under ambient pressure},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/5JATAD4L}},
  note         = {Machine review of arXiv:2501.12222}
}
abstract

We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After performing thermodynamical analysis, we provide a feasible route to experimentally synthesize this material via the known LiAu and LiH compounds under ambient pressure. The further first-principles calculations suggest that Li$_2$AuH$_6$ shows a high superconducting transition temperature ($T_c$) $\sim$ 140 K under ambient pressure. The H-1$s$ electrons strongly couple with phonon modes of vibrations of Au-H octahedrons as well as vibrations of Li atoms, where the latter is not taken seriously in other previously similar cases. Hence, different from previous claims of searching metallic covalent bonds to find high-$T_c$ superconductors, we emphasize here the importance of those phonon modes with strong electron-phonon coupling (EPC). And we suggest that one can intercalate atoms into binary or ternary hydrides to introduce more potential phonon modes with strong EPC, which is an effective approach to find high-$T_c$ superconductors within multicomponent compounds.

Figures

Figures reproduced from arXiv: 2501.12222 by the authors.

Figure 1
Figure 1. (a) shows the crystal structure of Li2AuH6. Li atoms are intercalated into the interstitial position between Au-H octahedrons and occupy the Wyckoff sites 8c (0.25, 0.25, 0.25). Many similar 216-type structures were theoreti￾cally proposed in previous works while a considerable number of them are energetically unfavorable under ambient pressure, which implies difficulty for experimental synthesis. Hence, we first fo… view at source ↗
Figure 2
Figure 2. (a) shows that Li2AuH6 is a metal with one band crossing the Fermi level. And the calculated PDOS in [PITH_FULL_IMAGE:figures/full_fig_p003_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3. (a) Phonon spectrum with a color representation of [PITH_FULL_IMAGE:figures/full_fig_p003_3.png] view at source ↗
Figures from the paper (1 more)
Figure 4
Figure 4. Figure 4: FIG. 4. (a) Normalized anisotropic superconducting gap [PITH_FULL_IMAGE:figures/full_fig_p004_4.png]

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Works this paper leans on

53 extracted references · 46 canonical work pages

  1. [47]

    W. Sun, S. T. Dacek, S. P. Ong, G. Hautier, A. Jain, W. D. Richards, A. C. Gamst, K. A. Persson, and G. Ceder, The thermodynamic scale of inorganic crystalline metastability, Sci. Adv. 2, e1600225 (2016)

    2016

  2. [1]

    H. K. Onnes, Comm. phys. lab. univ. leiden, Nos,(19 ll) l 19, 120 (1911)

    work page 1911

  3. [2]

    N. W. Ashcroft, Metallic Hydrogen: A High-Temperature Su- perconductor?, Phys. Rev. Lett. 21, 1748 (1968)

    work page 1968

  4. [3]

    Y . Li, J. Hao, H. Liu, Y . Li, and Y . Ma, The metallization and su- perconductivity of dense hydrogen sulfide, J. Chem. Phys. 140, 174712 (2014)

    work page 2014

  5. [4]

    D. Duan, Y . Liu, F. Tian, D. Li, X. Huang, Z. Zhao, H. Yu, B. Liu, W. Tian, and T. Cui, Pressure-induced metallization of dense (H 2S)2H2 with high- Tc superconductivity, Sci. Rep. 4, 6968 (2014)

    work page 2014

  6. [5]

    A. P. Drozdov, M. I. Eremets, I. A. Troyan, V . Ksenofontov, and S. I. Shylin, Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system, Nature (London) 525, 73 (2015)

    work page 2015

  7. [6]

    A. P. Drozdov, P. P. Kong, V . S. Minkov, S. P. Besedin, M. A. Kuzovnikov, S. Mozaffari, L. Balicas, F. F. Balakirev, D. E. Graf, V . B. Prakapenka, E. Greenberg, D. A. Knyazev, M. Tkacz, and M. I. Eremets, Superconductivity at 250 k in lan- thanum hydride under high pressures, Nature 569, 528 (2019)

    work page 2019

  8. [7]

    Somayazulu, M

    M. Somayazulu, M. Ahart, A. K. Mishra, Z. M. Geballe, M. Baldini, Y . Meng, V . V . Struzhkin, and R. J. Hemley, Ev- idence for superconductivity above 260 k in lanthanum super- hydride at megabar pressures, Phys. Rev. Lett. 122, 027001 (2019)

    work page 2019

Show all 53 references
  1. [8]

    H. Liu, I. I. Naumov, R. Hoffmann, N. W. Ashcroft, and R. J. Hemley, Potential high-Tc superconducting lanthanum and yt- trium hydrides at high pressure, Proc. Natl. Acad. Sci. USA 114, 6990 (2017)

    2017

  2. [9]

    F. Peng, Y . Sun, C. J. Pickard, R. J. Needs, Q. Wu, and Y . Ma, Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconduc- tivity, Phys. Rev. Lett.119, 107001 (2017)

    2017

  3. [10]

    H. Wang, J. S. Tse, K. Tanaka, T. Iitaka, and Y . Ma, Super- conductive sodalite-like clathrate calcium hydride at high pres- sures, Proc. Natl. Acad. Sci. USA 109, 6463 (2012)

    2012

  4. [11]

    W. Chen, D. V . Semenok, X. Huang, H. Shu, X. Li, D. Duan, T. Cui, and A. R. Oganov, High-Temperature Superconducting Phases in Cerium Superhydride with a Tc up to 115 K below a Pressure of 1 Megabar, Phys. Rev. Lett. 127, 117001 (2021)

    2021

  5. [12]

    D. V . Semenok, A. G. Kvashnin, A. G. Ivanova, V . Svitlyk, V . Y . Fominski, A. V . Sadakov, O. A. Sobolevskiy, V . M. Pudalov, I. A. Troyan, and A. R. Oganov, Superconductivity at 161 K in thorium hydride ThH10: Synthesis and properties, Mater. Today 33, 36 (2020)

    2020

  6. [13]

    X. Li, X. Huang, D. Duan, C. J. Pickard, D. Zhou, H. Xie, Q. Zhuang, Y . Huang, Q. Zhou, B. Liu, and T. Cui, Polyhy- dride CeH 9 with an atomic-like hydrogen clathrate structure, Nat. Commun. 10, 3461 (2019)

    2019

  7. [14]

    N. P. Salke, M. M. D. Esfahani, Y . Zhang, I. A. Kruglov, J. Zhou, Y . Wang, E. Greenberg, V . B. Prakapenka, J. Liu, A. R. Oganov, and J.-F. Lin, Synthesis of clathrate cerium superhy- dride CeH 9 at 80-100 GPa with atomic hydrogen sublattice, Nat. Commun. 10, 4453 (2019)

    2019

  8. [15]

    D. Zhou, D. V . Semenok, D. Duan, H. Xie, W. Chen, X. Huang, X. Li, B. Liu, A. R. Oganov, and T. Cui, Superconducting praseodymium superhydrides, Sci. Adv. 6, 6849 (2020)

    2020

  9. [16]

    D. Zhou, D. V . Semenok, H. Xie, X. Huang, D. Duan, A. Aperis, P. M. Oppeneer, M. Galasso, A. I. Kartsev, A. G. Kvashnin, A. R. Oganov, and T. Cui, High-pressure synthesis of magnetic neodymium polyhydrides, J. Am. Chem. Soc. 142, 2803 (2020)

    2020

  10. [17]

    L. Ma, M. Zhou, Y . Wang, S. Kawaguchi, Y . Ohishi, F. Peng, H. Liu, G. Liu, H. Wang, and Y . Ma, Experimental clathrate superhydrides EuH6 and EuH9 at extreme pressure conditions, Phys. Rev. Res. 3, 043107 (2021)

    2021

  11. [18]

    Hai, H.-L

    Y .-L. Hai, H.-L. Tian, M.-J. Jiang, H.-B. Ding, Y .-J. Feng, G.- H. Zhong, C.-L. Yang, X.-J. Chen, and H.-Q. Lin, Prediction of high-Tc superconductivity in H6SX(X = Cl,Br) at pressures below one megabar, Phys. Rev. B 105, L180508 (2022)

    2022

  12. [19]

    Di Cataldo, C

    S. Di Cataldo, C. Heil, W. von der Linden, and L. Boeri, LaBH8: Towards high- Tc low-pressure superconductivity in ternary superhydrides, Phys. Rev. B 104, L020511 (2021)

    2021

  13. [20]

    Zhang, T

    Z. Zhang, T. Cui, M. J. Hutcheon, A. M. Shipley, H. Song, M. Du, V . Z. Kresin, D. Duan, C. J. Pickard, and Y . Yao, Design principles for high-temperature superconductors with a hydrogen-based alloy backbone at moderate pressure, Phys. Rev. Lett. 128, 047001 (2022)

    2022

  14. [21]

    Liang, A

    X. Liang, A. Bergara, X. Wei, X. Song, L. Wang, R. Sun, H. Liu, R. J. Hemley, L. Wang, G. Gao, and Y . Tian, Predic- tion of high-Tc superconductivity in ternary lanthanum borohy- drides, Phys. Rev. B 104, 134501 (2021)

    2021

  15. [22]

    Y . Sun, J. Lv, Y . Xie, H. Liu, and Y . Ma, Route to a super- conducting phase above room temperature in electron-doped hydride compounds under high pressure, Phys. Rev. Lett. 123, 097001 (2019)

    2019

  16. [23]

    Gao, X.-W

    M. Gao, X.-W. Yan, Z.-Y . Lu, and T. Xiang, Phonon-mediated high-temperature superconductivity in the ternary borohydride KB2H8 under pressure near 12 GPa, Phys. Rev. B104, L100504 (2021)

    2021

  17. [24]

    Gao, P.-J

    M. Gao, P.-J. Guo, H.-C. Yang, X.-W. Yan, F. Ma, Z.-Y . Lu, T. Xiang, and H.-Q. Lin, Stabilizing a hydrogen-rich super- conductor at 1 gpa by charge transfer modulated virtual high- pressure effect, Phys. Rev. B 107, L180501 (2023)

    2023

  18. [25]

    Y . Song, J. Bi, Y . Nakamoto, K. Shimizu, H. Liu, B. Zou, G. Liu, H. Wang, and Y . Ma, Stoichiometric Ternary Super- hydride LaBeH8 as a New Template for High-Temperature Su- perconductivity at 110 K under 80 GPa, Phys. Rev. Lett. 130, 266001 (2023)

    2023

  19. [26]

    X. Song, X. Hao, X. Wei, X.-L. He, H. Liu, L. Ma, G. Liu, H. Wang, J. Niu, S. Wang, Y . Qi, Z. Liu, W. Hu, B. Xu, L. Wang, G. Gao, and Y . Tian, Superconductivity above 105 K in Nonclathrate Ternary Lanthanum Borohydride below Megabar Pressure, J. Am. Chem. Soc. 146, 13797 (2024)

    2024

  20. [27]

    W. Chen, X. Huang, D. V . Semenok, S. Chen, D. Zhou, K. Zhang, A. R. Oganov, and T. Cui, Enhancement of super- conducting properties in the La–Ce–H system at moderate pres- sures, Nat. Commun. 14, 2660 (2023)

    2023

  21. [28]

    Dolui, L

    K. Dolui, L. J. Conway, C. Heil, T. A. Strobel, R. P. Prasanku- mar, and C. J. Pickard, Feasible route to high-temperature 6 ambient-pressure hydride superconductivity, Phys. Rev. Lett. 132, 166001 (2024)

    2024

  22. [29]

    Sanna, T

    A. Sanna, T. F. T. Cerqueira, Y .-W. Fang, I. Errea, A. Ludwig, and M. A. L. Marques, Prediction of ambient pressure conven- tional superconductivity above 80 k in hydride compounds, npj Computational Materials 10, 44 (2024)

    2024

  23. [30]

    Zheng, Z

    F. Zheng, Z. Zhang, Z. Wu, S. Wu, Q. Lin, R. Wang, Y . Fang, C.-Z. Wang, V . Antropov, Y . Sun, and K.-M. Ho, Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra, Mater. Today Phys. 42, 101374 (2024)

    2024

  24. [31]

    Han, X.-D

    X.-Q. Han, X.-D. Wang, M.-Y . Xu, Z. Feng, B.-W. Yao, P.-J. Guo, Z.-F. Gao, and Z.-Y . Lu, Ai-driven inverse design of ma- terials: Past, present, and future, Chin. Phys. Lett. 42, 027403 (2025)

    2025

  25. [32]

    Xiao-Qi, O

    H. Xiao-Qi, O. Zhenfeng, G. Peng-Jie, S. Hao, G. Ze-Feng, and L. Zhong-Yi, Invdesflow: An ai-driven materials inverse de- sign workflow to explore possible high-temperature supercon- ductors, Chin. Phys. Lett. (2025)

    2025

  26. [33]

    Z.-F. Gao, S. Qu, B. Zeng, Y . Liu, J.-R. Wen, H. Sun, P.-J. Guo, and Z.-Y . Lu, Ai-accelerated discovery of altermagnetic materials, National Science Review , nwaf066 (2025)

    2025

  27. [34]

    The Supplemental Ma- terial also contains Refs

    See Supplemental Material at http://link.aps.org/supplemental/ for the details of the AI search engine. The Supplemental Ma- terial also contains Refs. [31,32],

  28. [35]

    https://github.com/xqh19970407/InvDesFlow

  29. [36]

    Giannozzi, S

    P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococ- cioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fab- ris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F....

    2009

  30. [37]

    J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett.77, 3865 (1996)

    1996

  31. [38]

    D. R. Hamann, Optimized norm-conserving Vanderbilt pseu- dopotentials, Phys. Rev. B 88, 085117 (2013)

    2013

  32. [39]

    Methfessel and A

    M. Methfessel and A. T. Paxton, High-precision sampling for Brillouin-zone integration in metals, Phys. Rev. B 40, 3616 (1989)

    1989

  33. [40]

    Baroni, S

    S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys. 73, 515 (2001)

    2001

  34. [41]

    Ponc ´e, E

    S. Ponc ´e, E. Margine, C. Verdi, and F. Giustino, EPW: Elec- tron–phonon coupling, transport and superconducting proper- ties using maximally localized Wannier functions, Comp. Phy. Commun. 209, 116 (2016)

    2016

  35. [42]

    Pizzi, V

    G. Pizzi, V . Vitale, R. Arita, S. Bl ¨ugel, F. Freimuth, G. G ´eranton, M. Gibertini, D. Gresch, C. Johnson, T. Koret- sune, J. Iba ˜nez-Azpiroz, H. Lee, J.-M. Lihm, D. Marchand, A. Marrazzo, Y . Mokrousov, J. I. Mustafa, Y . Nohara, Y . No- mura, L. Paulatto, S. Ponc ´e, T. ...

    2020

  36. [43]

    H. J. Choi, M. L. Cohen, and S. G. Louie, Anisotropic Eliash- berg theory of MgB 2: Tc, isotope effects, superconducting en- ergy gaps, quasiparticles, and specific heat, Physica C 385, 66 (2003)

    2003

  37. [44]

    E. R. Margine and F. Giustino, Anisotropic Migdal-Eliashberg theory using Wannier functions, Phys. Rev. B 87, 024505 (2013)

    2013

  38. [45]

    Giustino, Electron-phonon interactions from first principles, Rev

    F. Giustino, Electron-phonon interactions from first principles, Rev. Mod. Phys. 89, 015003 (2017)

    2017

  39. [46]

    G. Yang, Y . Wang, F. Peng, A. Bergara, and Y . Ma, Gold as a 6p-Element in Dense Lithium Aurides, J. Am. Chem. Soc. 138, 4046 (2016)

    2016

  40. [48]

    X. L. Xia, Y . K. Wei, G. Xu, J. N. Yuan, J. M. Zhu, and D. Q. Wei, Chemically tuning stability and superconductivity of Pd–H compounds: A routine to high temperature supercon- ductivity under modest pressures, J. Appl. Phys. 136, 165901 (2024)

    2024

  41. [49]

    Bardeen, L

    J. Bardeen, L. N. Cooper, and J. R. Schrieffer, Microscopic The- ory of Superconductivity, Phys. Rev.106, 162 (1957)

    1957

  42. [50]

    Gao, Z.-Y

    M. Gao, Z.-Y . Lu, and T. Xiang, Prediction of phonon-mediated high-temperature superconductivity in li3b4c2, Phys. Rev. B91, 045132 (2015)

    2015

  43. [51]

    Gao, Z.-Y

    M. Gao, Z.-Y . Lu, and T. Xiang, Finding high-temperature su- perconductors by metallizing the σ-bonding electrons, Physics 44, 421 (2015)

    2015

  44. [52]

    Nagamatsu, N

    J. Nagamatsu, N. Nakagawa, T. Muranaka, Y . Zenitani, and J. Akimitsu, Superconductivity at 39 K in magnesium diboride, Nature 410, 63 (2001)

    2001

  45. [53]

    Bohnen, R

    K.-P. Bohnen, R. Heid, and B. Renker, Phonon Dispersion and Electron-Phonon Coupling in MgB2 and AlB2, Phys. Rev. Lett. 86, 5771 (2001)

    2001

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