Theoretical investigation on structural and thermodynamic properties of the intermetallic compound in Mg-Zn-Ag alloy under high pressure and high temperature

► The first-principles calculations for MgAg, Mg4Zn8 and Mg4Zn4Ag8 have been performed. ► Structural, elastic properties and mechanical stabilities are reported. ► Thermodynamic properties of MgAg, Mg4Zn8 and Mg4Zn4Ag8 have been predicted.