• Formula : Ni3Mo
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.064
    b = 4.228
    c = 4.448
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 88
  • Band gap = 0.0 eV
    Direct Gap = 0.008 eV
    Metallicity = 0.773
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Mo Ni3,
    Transactions of the Metallurgical Society of Aime 215, 938 (1959)

Band structure with spin-orbit coupling