To gain insight into the structural LY2584702 and mechanical properties, the total and partial density of states (DOS) of nine Pt–Zr alloys are shown in Fig. 5, where the black vertical dashed of DOS represents the Fermi level (EF). It can be seen that the DOS profiles below EF are mainly contributed by Pt-5d state and Zr-4d state, reflecting significant hybridization between Pt and Zr atoms, forming the Pt–Zr metallic bonds along the d–d direction. For cubic structure such as PtZr2, PtZr and Pt3Zr, the DOS profile of PtZr2 could be mainly divided into two parts. The first part, extending from the bottom up to −2.74 eV, consists mainly of Pt-5d state and Zr-4d state. The last section from −2.74 eV to 1.20 eV mainly contains mixture of Pt-5d state, Zr-4d and Zr-4p states. However, the DOS profiles of PtZr and Pt3Zr are different from Pt2Zr. The area of conduction band is much bigger than pyrimidine of the area of valence band. Moreover, the Pt-5p state of PtZr and Pt3Zr is contributed in whole range. In particular, the deep valley of Pt3Zr near EF separates the Pt–Zr bonding and antibonding states. The localized hybridization near EF is origin of the strong deformation resistance.