Electronic structure and stability of Mg–Ce intermetallic compounds from first-principles calculations

Electronic structure and stability have been determined from first-principles calculations for Mg–Ce intermetallic compounds with different types structure. These calculations show that the structure types of Mg3Ce, Mg2Ce, MgCe, MgCe2, MgCe3 intermetallic compounds with the strongest alloying ability and the highest structural stability are DOc, C15, Ba, C15 and DO3, respectively, which is also well explained through the densities of states (DOS) of these compounds.