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Predicted high-Tc superconductivity above 130 K in dynamically stable cubic MH4 compounds at ambient pressure

X. Li, W. Xu, J. Shi, H. Liu, Y. Fang, W. Cui, Y. Li, M. Marques

Journal of Materials Chemistry C, xx, xx, (2026)

DOI: 10.1039/d6tc01827k

Download: BibTEX

Hydrides have long been considered promising candidates for achieving room-temperature su- perconductivity; however, the extremely high pressures typically required for high critical tem- peratures remain a major challenge in experiment. Here, we use high-throughput first-principles calculations to propose a class of high-Tc ambient-pressure superconductors with MH4 stoichiom- etry. These hydrogen-based compounds adopt the bcc PtHg4 structure type, in which hydrogen atoms occupy the one-quarter body-diagonal sites of metal lattices, with the metal atoms acting as chemical templates for hydrogen assembly. Through comprehensive first-principles calcula- tions, we identify three promising superconductors, PtH4, AuH4 and PdH4, with superconducting critical temperatures of 84 K, 89 K, and 133 K, respectively, all surpassing the liquid-nitrogen temperature threshold of 77 K. The remarkable superconducting properties originate from strong electron-phonon coupling associated with hydrogen vibrations, which in turn arise from phonon softening in the mid-frequency range. Moreover, ab initio molecular dynamics simulations demon- strate that PtH4 remains kinetic stable at 300 K over 20 ps, with no atomic diffusion observed. Our results provide crucial insights into the design of plausible structures with potentially novel properties, particularly in the search for high-Tc superconductors at ambient pressure

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{"type":"article", "name":"x.li20269", "author":"X. Li and W. Xu and J. Shi and H. Liu and Y. Fang and W. Cui and Y. Li and M. Marques", "title":"Predicted highTc superconductivity above 130 K in dynamically stable cubic MH$_4$ compounds at ambient pressure", "journal":"Journal of Materials Chemistry C", "volume":"xx", "OPTnumber":"", "OPTmonth":"9", "year":"2026", "OPTpages":"xx", "OPTnote":"", "OPTkey":"", "DOI":"10.1039/d6tc01827k"}
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