• Formula : NbCl4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.14
    b = 6.823
    c = 8.852
    α = 90.0
    β = 91.92
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 82
  • Band gap = 0.8567 eV
    Direct Gap = 0.889 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of niobium tetrachloride,
    Inorganic Chemistry 16, 721 (1977)

Band structure with spin-orbit coupling