Pressure Induced Superconducting Electrides in Xenon‐Bearing Lithium Compounds

Abstract Within the framework of electron‐rich system theory, noble gas‐containing (NG) compounds can accommodate a high density of interstitial quasiatoms (ISQs), making them promising candidates for the realization of electrides. Notably, lithium and helium have been theoretically predicted to form a superconducting electride at 800 GPa, whereas extreme pressure requirements pose significant experimental challenges. In contrast, xenon (Xe), the most chemically reactive noble gas, offers a compelling alternative for the formation of NG‐based electrides at comparatively lower pressures. In this work, a combination of crystal structure prediction and first‐principles calculations is employed to systematically investigate the Li–Xe system at a pressure range of 0–100 GPa. These calculations reveal three hitherto unknown Li–Xe compounds thermodynamically stabilized below 50 GPa, such as , , and . All these compounds are identified as electrides, with maximum ISQs of 3.8 . In addition, large electron transfer from Li to Xe is observed, gaining electrons ranging from 1.46 to 2.8 , indicating a strong electron affinity of the Xe atom. Further electron‐phonon coupling calculations show that all these compounds are superconducting, exhibiting notable superconductivity among NG‐based systems. Specifically, is predicted to have a superconducting critical temperature of 10 K at 70 GPa. This work offers insights into the exploration of noble gas compounds with rich physical properties under extreme conditions.