Coexistence of superconducting and superionic states in lithium boron compounds under high pressure

doi:10.1088/1674-1056/ae39d5

中国物理B ›› 2026, Vol. 35 ›› Issue (5): 56201-056201.doi: 10.1088/1674-1056/ae39d5

Coexistence of superconducting and superionic states in lithium boron compounds under high pressure

Pei Zhou(周佩)^1,†, Yuhang Li(李宇航)^1,†, Junjie Wang(王俊杰)², Qing Lu(鲁清)², Yu Han(韩瑜)², Chi Ding(丁驰)², Yang Ni(倪洋)¹, Xiaomeng Wang(王晓梦)^1,‡, and Jian Sun(孙建)^2,§

1 School of Physics, Ningxia University, Yinchuan 750021, China;
2 National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China

收稿日期:2025-12-02 修回日期:2026-01-16 接受日期:2026-01-19 发布日期:2026-05-11
通讯作者: Xiaomeng Wang, Jian Sun E-mail:xiaomengwang@nxu.edu.cn;jiansun@nju.edu.cn
基金资助:
This work was supported by the National Natural Science Foundation of China (Grant Nos. 12304022, T2495231, 12125404, 123B2049, and 52361035), the National Key R&D Program of China (Grant No. 2022YFA1403201), the Natural Science Foundation of Ningxia Hui Autonomous Region of China (Grant No. 2024AAC03014), the Basic Research Program of Jiangsu (Grant Nos. BK20233001 and BK20241253), the Jiangsu Funding Program for Excellent Postdoctoral Talent (Grant Nos. 2024ZB002 and 2024ZB075), the Postdoctoral Fellowship Program of CPSF (Grant No. GZC20240695), the AI & AI for Science program of Nanjing University, and the Fundamental Research Funds for the Central Universities.

Coexistence of superconducting and superionic states in lithium boron compounds under high pressure

1 School of Physics, Ningxia University, Yinchuan 750021, China;
2 National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China

Received:2025-12-02 Revised:2026-01-16 Accepted:2026-01-19 Published:2026-05-11
Contact: Xiaomeng Wang, Jian Sun E-mail:xiaomengwang@nxu.edu.cn;jiansun@nju.edu.cn
Supported by:
This work was supported by the National Natural Science Foundation of China (Grant Nos. 12304022, T2495231, 12125404, 123B2049, and 52361035), the National Key R&D Program of China (Grant No. 2022YFA1403201), the Natural Science Foundation of Ningxia Hui Autonomous Region of China (Grant No. 2024AAC03014), the Basic Research Program of Jiangsu (Grant Nos. BK20233001 and BK20241253), the Jiangsu Funding Program for Excellent Postdoctoral Talent (Grant Nos. 2024ZB002 and 2024ZB075), the Postdoctoral Fellowship Program of CPSF (Grant No. GZC20240695), the AI & AI for Science program of Nanjing University, and the Fundamental Research Funds for the Central Universities.

1. 2026-056201-SI.pdf(7343KB)

摘要/Abstract

摘要： Lithium-based compounds with interstitial anionic electrons (IAEs) exhibit unique electronic properties, including superconductivity and superionic behavior. The intrinsic connection between these properties offers valuable insights and potential applications in materials science. In this study, we employed machine-learning-accelerated crystal structure prediction and first-principles calculations to investigate the phase stability of various Li$-$B systems under high pressures. Our results indicate that the known R-3m Li$_{6}$B compound is an electride. At 150 GPa, R-3m Li$_{6}$B exhibits a superconducting transition temperature of around 51 K and enters a superionic state at high temperatures. Additionally, a monoclinic compound, C2/m LiB$_{6}$, which is metastable at ambient pressure, was found. More interestingly, an unpredicted cage-like metallic boron allotrope termed C2/m-B$_{12}$ can be obtained by removing Li from LiB$_{6}$. These findings open avenues for interdisciplinary research and highlight the potential of exotic boron allotropes in advanced device applications.

关键词: high pressure, lithium-rich electrides, superconductivity, superionic behavior

Abstract: Lithium-based compounds with interstitial anionic electrons (IAEs) exhibit unique electronic properties, including superconductivity and superionic behavior. The intrinsic connection between these properties offers valuable insights and potential applications in materials science. In this study, we employed machine-learning-accelerated crystal structure prediction and first-principles calculations to investigate the phase stability of various Li$-$B systems under high pressures. Our results indicate that the known R-3m Li$_{6}$B compound is an electride. At 150 GPa, R-3m Li$_{6}$B exhibits a superconducting transition temperature of around 51 K and enters a superionic state at high temperatures. Additionally, a monoclinic compound, C2/m LiB$_{6}$, which is metastable at ambient pressure, was found. More interestingly, an unpredicted cage-like metallic boron allotrope termed C2/m-B$_{12}$ can be obtained by removing Li from LiB$_{6}$. These findings open avenues for interdisciplinary research and highlight the potential of exotic boron allotropes in advanced device applications.

Key words: high pressure, lithium-rich electrides, superconductivity, superionic behavior

中图分类号: (High-pressure effects in solids and liquids)

62.50.-p

61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 71.20.-b (Electron density of states and band structure of crystalline solids) 74.25.-q (Properties of superconductors)

Pei Zhou(周佩), Yuhang Li(李宇航), Junjie Wang(王俊杰), Qing Lu(鲁清), Yu Han(韩瑜), Chi Ding(丁驰), Yang Ni(倪洋), Xiaomeng Wang(王晓梦), and Jian Sun(孙建). Coexistence of superconducting and superionic states in lithium boron compounds under high pressure[J]. 中国物理B, 2026, 35(5): 56201-056201.

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Coexistence of superconducting and superionic states in lithium boron compounds under high pressure

Coexistence of superconducting and superionic states in lithium boron compounds under high pressure

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