• Formula : Ni4Mo
  • Space Group : I4/m (87)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.72
    b = 5.72
    c = 3.564
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 54
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.721
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Ni4 Mo,
    Journal of Applied Physics 12, 315 (1944)

Band structure with spin-orbit coupling