LAUSR

Abstract Using first-principles calculations, a new type of the full-Heusler alloy, namly, Ag2ScGe, with XA configuration, is proposed. The unit cell of the Ag2ScGe alloy consists of 16 atoms, and it is found that there may be two different phases: XA and L21. To determine the stable configuration of the Ag2ScGe alloy, we calculated the formation energy, energy curve, and phonon spectrum of the two configurations of the Ag2ScGe alloy and finally determined the new stable structure, i.e. the XA configuration of the Ag2ScGe alloy. Calculations of the mechanical properties and electronic properties show that this new structure exhibits the properties of a ductile and metallic material with elastic anisotropy. In addition, by calculating the optical properties of this new alloy, it is concluded that Ag2ScGe alloy is a good absorber in the visible light region.