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    Superconductive electride Li10Bi under high pressure

    Xinyu Zhang1, Jiahui Wei2, Chao Gu4, Denys Butenko1, Hanyu Liu5, Yue Chen3,*, Jinlong Zhu1,4,†, and Shoutao Zhang2,‡

    • *Contact author: yuechen@hku.hk
    • †Contact author: zhujl@sustech.edu.cn
    • ‡Contact author: zhangst966@nenu.edu.cn

    Phys. Rev. B 111, 224513 – Published 23 June, 2025

    DOI: https://doi.org/10.1103/vrl4-8cfc

    Abstract

    Electride superconductors with unique interstitial anionic electrons (IAEs) have recently attracted considerable attention. Lithium-based electride superconductors are of particular interest because of their striking electride states and superconductivity. Electrides containing Li and Bi are not yet known despite the previously reported Li-Bi binary compounds. In this study, we systematically simulated Li-rich bismuthides under compression using a state-of-the-art structure search approach combined with first-principles calculations. Strikingly, several unforeseen stable electride phases with high lithium coordination, diverse distributions of IAEs, and metallic characteristics were identified, that is, Li5Bi, Li7Bi, Li8Bi, Li9Bi, and Li10Bi, where continuous phase transitions from orthorhombic Pmmn to Cmcm were observed in Li5Bi, accompanied by a transformation from two-dimensional to zero-dimensional IAEs. Furthermore, superconducting property calculations revealed that Li10Bi, featuring one-dimensional zigzag-like IAEs, had a superconducting transition temperature (Tc) of 4.5 K at a moderate pressure of 50 GPa, making it the highest lithium concentration electride superconductor consisting of Li and nitrogen group elements. The strong coupling between the electron states of Li 2p and the IAEs and Li-associated phonon modes dominates the remarkable superconductivity of Li10Bi. This study offers valuable insights into emerging lithium-bearing electride superconductors.

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