Thermal stabilities, elastic properties and electronic structures of B2-MgRE (REÂ =Â Sc, Y, La) by first-principles calculations

► Thermal stabilities, elastic properties and electronic structures of MgSc, MgY and MgLa are studied by first-principles. ► Gibbs free energy, Debye temperature and heat capacity are calculated. ► Elastic constants, bulk modulus B, shear modulus G, Young's modulus E, Poisson ratio ν and elastic anisotropy are discussed. ► Density of state, charges population analysis, metallicity and electronic charge density difference are researched.