• Formula : Nb3FeS6
  • Space Group : P6_322 (182)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.761
    b = 5.761
    c = 12.201
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 166
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.772
    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 Locality: synthetic,
    Journal of Physics and Chemistry of Solids 31, 1057 (1970)

Band structure with spin-orbit coupling