Superconductive Sodalite‐Like Clathrate Hydrides MXH12$\left(\text{MXH}\right)_{12}$ with Critical Temperatures of near 300 K under Pressures

Abstract

Herein, a series of ternary hydride compounds crystallizing in the cubic structure as potential rare‐earth and alkaline‐earth superconductors are designed and investigated. First‐principles calculations are performed on these prospective superconductors across the pressure range of 50–200 GPa, revealing their electronic band structures, phonon dispersions, electron–phonon (e–) interactions, and superconducting properties. Several compounds are identified as dynamically stable, with ScYbH and LuYbH remaining stable at 70 GPa and at 100 GPa. Notably, Eliashberg theory and e– coupling calculations predict CaLuH to exhibit a remarkable of up to 294 K at 180 GPa. In these findings, ternary hydrides are unveiled as a promising class of high‐temperature superconductors and insights are provided for achieving superconductivity at lower or ambient pressures through material design and exploration.