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    Template-guided design of thermodynamically stable sp3-hybridized metal boride with 90 K superconductivity under high pressure

    Xin Yang1,2,*, Wenbo Zhao1,2,3,*, Jiaxiang Li1, Liang Ma1,2, Wencheng Lu1,2, Xin Zhong1, Xiaobing Liu4,5, Ivan Kruglov6, Hanyu Liu1,2,3,† et al.

    Yu Xie1,7,‡ and Yanming Ma8,9,1,§

    • 1Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China
    • 2State Key Laboratory for High Pressure and Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
    • 3International Center of Future Science, Jilin University, Changchun 130012, China
    • 4Laboratory of High Pressure Physics and Material Science (HPPMS), School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China
    • 5Advanced Research Institute of Multidisciplinary Sciences, Qufu Normal University, Qufu 273165, China
    • 6Emerging Technologies Research Center, XPANCEO, Internet City, Emmay Tower, Dubai, United Arab Emirates
    • 7Key Laboratory of Physics and Technology for Advanced Batteries of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China
    • 8Center for High-Pressure Science and Technology, Zhejiang University, Hangzhou 310027, China
    • 9School of Physics and Institute of Fundamental and Transdisciplinary Research, Zhejiang University, Hangzhou 310027, China

    • *These authors contributed equally to this work.
    • †Contact author: hanyuliu@jlu.edu.cn
    • ‡Contact author: xieyu@jlu.edu.cn
    • §Contact author: mym@jlu.edu.cn
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    Phys. Rev. B 113, 174108 – Published 14 May, 2026

    DOI: https://doi.org/10.1103/b62f-sggp

    Abstract

    Strongly covalent-bonded metallic compounds have emerged as promising high-temperature superconductors since the discovery of record-holding 39 K superconductivity in MgB2. Yet, recent theoretically designed lightweight high-critical temperature (Tc) covalent superconductors lack thermodynamic stability, a key prerequisite for experimental validation. Herein, we propose an effective template-guided strategy, designing nine fully σ-bonded metal boride superconductors with Tc exceeding MgB2. Machine-learning accelerated structure searches combined with anharmonic calculations confirm F4¯3m−Sr2B5 to be thermodynamically stable at 38–54 GPa and retain dynamic stability at ambient conditions. The calculated Tc reaches around 90 K at 40 GPa, dominated by strong coupling between the metallized σ electronic states and E phonon modes of boron atoms. Our design concept may advance the development of high-Tc lightweight covalent superconductors that can survive at room pressure.

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    Phys. Rev. B 113, 174108– Published 14 May, 2026
    • Received 2 July 2025
    • Accepted 24 April 2026
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