Calculation and analysis of the valence electron structure of MoSi2 and (Mo0.95, Nb0.05)Si2

► Niobium alloying into MoSi2 changed the hybridization state of Mo and Si atom. ► The addition of niobium can improve the strength of MoSi2. ► Niobium microalloying reduces the plasticity of MoSi2.