Ab initio prediction of the Li5Ge2 Zintl compound

The lithium–germanium materials system has potential uses in lithium-ion battery devices. An ab initio genetic algorithm search of the system identifies a previously unreported member of the lithium–germanium binary phase diagram with composition Li5Ge2 and space group R 3 ¯ m (166) that is stabilized by a Zintl mechanism. We describe the structure of this new phase, investigate its mechanical and electronic properties, and discuss its relationship to other members of the lithium–germanium binary phase diagram.