First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

► Mg doped Ti5Si3 have a similar band structure. ► Lattice constants and ΔH of (Ti5−xMgx)Si3 became larger with increase of x. ► (Ti5−xMgx)Si3 intermetallics were stable from energetic point of view. ► (Ti2Mg3)Si3 and Mg5Si3 were mechanically instable structures. ► B, G and E of (Ti5−xMgx)Si3 decreased with increase of x.