Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure
Chen Yang-Mei1, 2, Geng Hua-Yun2, †, Yan Xiao-Zhen3, Wang Zi-Wei2, Chen Xiang-Rong1, ‡, Wu Qiang2, §
       

(color online) (a) Difference charge density (eÅ−3) of Li–Na plotted in the (100) plane at 200 GPa. (b) Electron localization functions (isosurface = 0.95) of Li–Na at 200 GPa. The blue areas represent strong electron localization in the lattice interstitial. (c) Pressure dependence of Bader charge of Li and Na atoms in Li–Na. (d) Crystal structure of electride Li–Na, wherein the white atoms represent the interstitial quasiatoms (ISQs).