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    Nonstoichiometric cerium hydride CeH9.75 stabilized by hydrogen vacancies at high pressure

    Hao Ma1, Tian Cui1,2,*, Zihan Zhang1, Zihao Huo3, Zhengtao Liu1, Qiwen Jiang4, Ling Chen1, Tiancheng Ma1, Shumin Guo1 et al.

    Defang Duan1,†

    • 1State Key Laboratory of High Pressure and Superhard Materials, Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China
    • 2Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China
    • 3Key Laboratory of Functional Materials and Devices for Informatics of Anhui Educational Institutions, Fuyang Normal University, Fuyang 236037, China
    • 4College of Physics and Electronic Engineering, Linyi University, Linyi 276000, China

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

    Phys. Rev. B 113, 224508 – Published 4 June, 2026

    DOI: https://doi.org/10.1103/7xy5-bjpf

    Abstract

    Metal hydrides are typically nonstoichiometric compounds at ambient pressure, commonly exhibiting hydrogen vacancies. Recently, hydrogen-rich metal hydrides featuring clathrate hydrogen sublattices have attracted great attention as potential room-temperature superconductors under pressure. However, accurately determining their hydrogen stoichiometry remains experimentally challenging, and the impact of hydrogen vacancies on their superconductivity is unclear. Here, we investigate the superconductivity and thermodynamic properties of CeH10 with hydrogen vacancies. Our results reveal that the nonstoichiometric clathrate hydride CeH9.75, featuring hydrogen vacancies in a fcc lattice, exhibits lower thermodynamic stabilization pressure compared to the perfect CeH10 crystal. While hydrogen vacancies are generally known to induce superionic states in clathrate hydrides, we find that the superionic transition temperature for CeH9.75 is actually higher than that of CeH10, suggesting that hydrogen vacancies may increase the hydrogen diffusion barrier and enhance the stability of clathrate hydrides under pressure. Furthermore, the calculated superconducting transition temperature of CeH9.75 show excellent agreement with experimental data. These findings indicate that nonstoichiometry may be a common feature in the high-pressure phase diagrams of clathrate hydrides.

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