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    High-temperature superconductivity in quinary clathrate hydrides under pressure

    Peiyu Zhang1,2, Hongyi Guan3, Hefei Li1,*, Xin Zhong1,†, Russell J. Hemley4, and Hanyu Liu1,5,‡

    • 1Key Laboratory of Material Simulation Methods and Software of Ministry of Education and State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
    • 2School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252000, China
    • 3Materials Department, University of California, Santa Barbara, Santa Barbara, California 93106, USA
    • 4Departments of Physics, Chemistry, Earth and Environmental Sciences, University of Illinois Chicago, Chicago, Illinois 60607, USA
    • 5International Center of Future Science, Jilin University, Changchun 130012, China

    • *Contact author: lihefei37@jlu.edu.cn
    • †Contact author: zhongxin@calypso.cn
    • ‡Contact author: hanyuliu@jlu.edu.cn

    Phys. Rev. B 112, 054516 – Published 27 August, 2025

    DOI: https://doi.org/10.1103/4hr1-vcvk

    Abstract

    The search for high-temperature superconductivity among pressure-stabilized hydrides has received great interest since theory-directed clathrate hydrides, such as CaH6, YH6, YH9, and LaH10, were synthesized and shown to exhibit a superconducting critical temperature (Tc) above 200 K. However, further tuning the superconductivity and stability of these prominent hydrides to enhance their applicability remains a significant challenge. Here, taking the sodalitelike clathrate prototype MH6 (M=Ca, Y, etc.) as an example, we investigate the stability and superconductivity of multicomponent metal hydrides containing four different metal atoms per structure. High-throughput simulations of 1820 ABCDH24 quinary hydrides, with initial symmetry of F4¯3m and varying metal atoms (A, B, C, and D), were conducted. The results identified 119 dynamically stable structures at 300 GPa, with 67 exhibiting superconductivity exceeding 200 K, and 20 having Tc values above 260 K. Notably, (Na,Zr,Mg,Hf)H6 is predicted to approach room temperature Tc at 250 GPa. Both configurational and vibrational entropy are crucial for stabilizing these alloys. (Na,Y,Zr,Hf)H6, (Mg,Zr,Sc,Y)H6, and (Mg,Hf,Ca,Zr)H6 were computed to be thermodynamically stable, making them promising candidates for experimental synthesis. These quinary superconducting hydrides may facilitate the realization of very high-temperature superconductors being stable over a broader range of conditions than binary or ternary systems.

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