Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH${}_6$ octahedra

Abstract

Exploring high-temperature superconducting (high-$T_c$) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we perform a high-throughput screening of strong electron-phonon interactions in X${}_2$MH${}_6$ compounds (X = Li, Na, Mg, Al, K, Ca, Ga, Rb, Sr, and In; M are $3d$, $4d$, and $5d$ transition metals). These compounds have a cubic structure featuring an MH${}_6$ octahedron motif. Our screening calculations suggest that 26 compounds exhibit dynamic stability and strong electron-phonon coupling. Among these 26 compounds, Mg${}_2$RhH${}_6$, Mg${}_2$IrH${}_6$, Al${}_2$MnH${}_6$, and Li${}_2$CuH${}_6$ show promising energetic stability and $T_c$ of more than 50 K at ambient pressure. This study underscores promising high-$T_c$ compounds at ambient pressure with distinctive MH${}_6$ motifs.

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• Phonon-mediated superconductivity in transition-metal trioxides XO3 (X = Ru, Re, Os, Ir, Pt) under pressure
• Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database
• Superconducting Hydride Mg2RhH6 Experimentally Achieved at Lower Pressure