High-throughput discovery of room-temperature superconductors among complex ternary clathrate hydrides
Phys. Rev. B 111, 214512 – Published 16 June, 2025
DOI: https://doi.org/10.1103/ckk3-mwqq
Abstract
After the decade-long exhaustive study of binary high- superconducting hydrides, the frontier of this stimulating research field has recently shifted to ternary hydrides with much expanded conformational space in search of coveted room-temperature superconductors. This task, however, presents a formidable challenge due to enormous demands on computational resources. Here, we devise an efficient high-throughput approach using keen material insights and a self-built database to screen for robust ternary hydrides in clathrate structures, which were proven to host the highest in binary hydrides, and to estimate by a reliable empirical formula. This approach has made it possible to uncover a diverse set of complex multiple-hydrogen-cage ternary hydrides hosting near or above-room-temperature , which are beyond the reach of prevailing structure search methods. Using self-built databases and empirical models, in this study, we open a fresh avenue to enable and accelerate the discovery of promising room-temperature superconductors among unprecedented complex clathrate hydrides.