Superconductive Sodalite-like Clathrate Hydrides MXH$_{12}$ with Critical Temperatures of near 300 K under Pressures

Abstract

We designed and investigated a series of ternary hydride compounds MXH$_{12}$ crystallizing in the cubic $Pm\overline{3}m$ structure as potential rare-earth and alkaline-earth superconductors. First-principles calculations were performed on these prospective superconductors across the pressure range of 50-200 GPa, revealing their electronic band structures, phonon dispersions, electron-phonon interactions, and superconducting properties. Several compounds were identified as dynamically stable, with ScYbH$_{12}$ and LuYbH$_{12}$ remaining stable at 70 GPa, and ScLuH$_{12}$ at 100 GPa. Notably, Eliashberg theory and electron-phonon coupling calculations predict CaLuH$_{12}$ to exhibit a remarkable $T_{c}$ of up to 294 K at 180 GPa. These findings unveil ternary hydrides as a promising class of high-temperature superconductors and provide insights for achieving superconductivity at lower or ambient pressures through material design and exploration.