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    High-hardness ZrB6 superconductor with Tc=34K enabled by sp2 boron layers

    Yaohai Huang1, Junzhao Li1, Yanwei Liang1, Minru Wen1,*, Huafeng Dong1, and Le Huang2,†

    • *Contact author: mrwen@gdut.edu.cn
    • †Contact author: huangle@gdut.edu.cn

    Phys. Rev. B 113, 094505 – Published 10 March, 2026

    DOI: https://doi.org/10.1103/5jrm-h7k5

    Abstract

    Metal borides such as MgB2 distinguish themselves from cuprate, iron-based, and hydride superconductors by integrating structural stability, high hardness, and simple stoichiometry, making them exceptionally suited for practical applications. Here, we predict two hard superconducting phases of ZrB6 (P6/mmm and Cm) that are dynamically stable at ambient pressure. Sharing a characteristic three-boron-layer sandwich structure, these phases nevertheless exhibit strikingly distinct superconducting behaviors. The P6/mmm phase achieves a high Tc of 34 K, the highest among transition metal borides, which is enabled by strong electron-phonon coupling from synergistic flat bands and high-frequency boron phonons. In contrast, the Cm phase exhibits a much lower Tc of 5.8 K due to the absence of such electronic features. Notably, both phases also possess high Vickers hardness values of 33.6 and 39.8 GPa, respectively. Our results not only identify ZrB6 as a promising platform for hard superconductors but also provide a design strategy toward multifunctional materials for high-field magnet and fusion energy technologies.

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