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    High-throughput discovery of room-temperature superconductors among complex ternary clathrate hydrides

    Tiancheng Ma1, Zihan Zhang1, Decheng An1, Shuting Wu1, Tian Cui1,2,*, and Defang Duan1,†

    • 1Key Laboratory of Material Simulation Methods & Software of Ministry of Education and State Key Laboratory of High Pressure and Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
    • 2Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

    • *Contact author: cuitian@nbu.edu.cn
    • †Contact author: duandf@jlu.edu.cn

    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-Tc 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 Tc in binary hydrides, and to estimate Tc 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 Tc, 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.

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