• Formula : NbTeCl9
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.24
    b = 9.24
    c = 6.4
    α = 90.9
    β = 107.3
    γ = 105.13
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 164
  • Band gap = 2.1471 eV
    Direct Gap = 2.222 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 410946

Band structure with spin-orbit coupling