Thermodynamic and mechanical properties of lanthanum-magnesium phases from density functional theory

► The lattice dynamics in the DFT framework is used to investigate elastic constants, thermal expansions, bulk moduli and heat capacities for the La-Mg compounds. ► Phase stability analyses show that LaMg2 and La5Mg41 are metastable at low temperatures. ► The elastic anisotropy is presented with color contour maps.