• Formula : Zr(SiNi)2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.75
    b = 3.75
    c = 9.68
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 32
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.543
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The system zirconium-nickel-silicon,
    Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy 3, 1404 (1967)

Band structure with spin-orbit coupling