Abstract
Exploring high-temperature superconducting (high-Tc) 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 X2MH6 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 MH6 octahedron motif. Our screening calculations suggest that 26 compounds exhibit dynamic stability and strong electron-phonon coupling. Among them, Mg2RhH6, Mg2IrH6, Al2MnH6, and Li2CuH6 show promising energetic stability and Tc of more than 50 K at ambient pressure. This study underscores promising high-Tc compounds at ambient pressure with distinctive MH6 motifs.
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