Computational investigation of chalcogenide spinel conductors for all-solid-state Mg batteries

Seven MgLn2X4 (Ln = lanthanoid, X = S, Se) spinels are calculated with density functional theory to have low barriers for Mg migration (<380 meV) and are stable or nearly stable (within 50 meV per atom of stability with respect to competing structures and compositions). As the size of the Ln increases, Mg mobility is found to increase, but stability in the spinel structure is found to decrease.