Superconductive electride under high pressure
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, , and , where continuous phase transitions from orthorhombic Pmmn to Cmcm were observed in , accompanied by a transformation from two-dimensional to zero-dimensional IAEs. Furthermore, superconducting property calculations revealed that , featuring one-dimensional zigzag-like IAEs, had a superconducting transition temperature () 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 and the IAEs and Li-associated phonon modes dominates the remarkable superconductivity of . This study offers valuable insights into emerging lithium-bearing electride superconductors.