• Formula : Nb3NiS6
  • Space Group : P6_322 (182)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.768
    b = 5.768
    c = 11.886
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 170
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.815
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures and magnetic susceptibilities of MnNb3S6, FeNb3S6, CoNb3S6 and NiNb3S6,
    Journal of Physics and Chemistry of Solids 31, 1057 (1970)

Band structure with spin-orbit coupling