中国物理B ›› 2026, Vol. 35 ›› Issue (5): 57402-057402.doi: 10.1088/1674-1056/ae306d

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Li10Bi: A lithium-rich electride with coexisting superconductivity and solid-state lithium-ion conductivity

Jingkun Yu(于镜坤)1, Xue Yong(雍雪)2,†, and Siyu Lu(卢思宇)1,‡   

  1. 1 College of Chemistry and Pingyuan Laboratory, Zhengzhou University, Zhengzhou 45000, China;
    2 Department of Electrical Engineering and Electronics, University of Liverpool, Liverpool, United Kingdom
  • 收稿日期:2025-11-14 修回日期:2025-12-20 出版日期:2025-12-23 发布日期:2025-12-23
  • 通讯作者: Xue Yong, Siyu Lu E-mail:yongx837@liverpool.ac.uk;sylu2013@zzu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. U24A2079) and the National Supercomputing Center in Zhengzhou. X. Y. acknowledges the Leverhulme Trust for an Early Career Fellowship (Grant No. ECF-2022-194). This work also made use of the ARCHER2 UK National Supercomputing Service via project e883 and through the UK’s HEC Materials Chemistry Consortium, which is funded by the EPSRC (Grant Nos. EP/L000202 and EP/R029431).

Li10Bi: A lithium-rich electride with coexisting superconductivity and solid-state lithium-ion conductivity

Jingkun Yu(于镜坤)1, Xue Yong(雍雪)2,†, and Siyu Lu(卢思宇)1,‡   

  1. 1 College of Chemistry and Pingyuan Laboratory, Zhengzhou University, Zhengzhou 45000, China;
    2 Department of Electrical Engineering and Electronics, University of Liverpool, Liverpool, United Kingdom
  • Received:2025-11-14 Revised:2025-12-20 Online:2025-12-23 Published:2025-12-23
  • Contact: Xue Yong, Siyu Lu E-mail:yongx837@liverpool.ac.uk;sylu2013@zzu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. U24A2079) and the National Supercomputing Center in Zhengzhou. X. Y. acknowledges the Leverhulme Trust for an Early Career Fellowship (Grant No. ECF-2022-194). This work also made use of the ARCHER2 UK National Supercomputing Service via project e883 and through the UK’s HEC Materials Chemistry Consortium, which is funded by the EPSRC (Grant Nos. EP/L000202 and EP/R029431).

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摘要： Electrides, characterized by interstitial quasi-atoms (ISQs) where electrons occupy lattice voids instead of atomic orbitals, provide a unique platform for discovering novel superconductors and mixed-conduction materials. Here, using crystal structure prediction combined with first-principles calculations, we systematically explore lithium-rich Li-Bi compounds under high pressure. Several new Li-rich stoichiometries, LiBi, Li$_{11}$Bi$_{2}$, Li$_{9}$Bi, and Li$_{10}$Bi, are identified as thermodynamically stable. Among them, the $C$2$/m$ phase of Li$_{10}$Bi features one-dimensional ISQ networks, exhibiting both metallic and electride characteristics. Electron-phonon coupling analysis reveals a dome-shaped evolution of superconducting transition temperature ($T_{\rm c}$), reaching a maximum value of 9.9 K at 35 GPa, where the superconductivity is primarily driven by strong Li-derived phonon modes. Ab initio molecular dynamics simulations further reveal a temperature-induced superionic transition above 700 K, where Li$^{+}$ ions diffuse freely while Bi atoms remain fixed within the lattice. This coexistence of superconductivity and superionicity within a single crystalline framework highlights Li$_{10}$Bi as a prototype dual-functional electride, bridging the gap between quantum superconductors and solid-state lithium-ion conductors. These findings open a new route for designing multifunctional materials that integrate electronic and ionic transport for next-generation energy and quantum applications.

关键词: high pressure, electrides, structural search, superconductivity

Abstract: Electrides, characterized by interstitial quasi-atoms (ISQs) where electrons occupy lattice voids instead of atomic orbitals, provide a unique platform for discovering novel superconductors and mixed-conduction materials. Here, using crystal structure prediction combined with first-principles calculations, we systematically explore lithium-rich Li-Bi compounds under high pressure. Several new Li-rich stoichiometries, LiBi, Li$_{11}$Bi$_{2}$, Li$_{9}$Bi, and Li$_{10}$Bi, are identified as thermodynamically stable. Among them, the $C$2$/m$ phase of Li$_{10}$Bi features one-dimensional ISQ networks, exhibiting both metallic and electride characteristics. Electron-phonon coupling analysis reveals a dome-shaped evolution of superconducting transition temperature ($T_{\rm c}$), reaching a maximum value of 9.9 K at 35 GPa, where the superconductivity is primarily driven by strong Li-derived phonon modes. Ab initio molecular dynamics simulations further reveal a temperature-induced superionic transition above 700 K, where Li$^{+}$ ions diffuse freely while Bi atoms remain fixed within the lattice. This coexistence of superconductivity and superionicity within a single crystalline framework highlights Li$_{10}$Bi as a prototype dual-functional electride, bridging the gap between quantum superconductors and solid-state lithium-ion conductors. These findings open a new route for designing multifunctional materials that integrate electronic and ionic transport for next-generation energy and quantum applications.

Key words: high pressure, electrides, structural search, superconductivity

中图分类号:  (Properties of superconductors)

  • 74.25.-q
62.50.-p (High-pressure effects in solids and liquids) 61.50.Ks (Crystallographic aspects of phase transformations; pressure effects)