• Formula : Ni3Se4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.19
    b = 3.633
    c = 10.45
    α = 90.0
    β = 90.05
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 54
  • Band gap = 0.0 eV
    Direct Gap = 0.041 eV
    Metallicity = 0.597
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Untersuchungen im system nickel-selen,
    Neues Jahrbuch fur Mineralogie, Abhandlungen 94, 1147 (1960)

Band structure with spin-orbit coupling