• Formula : NbCl4F
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.01
    b = 13.36
    c = 8.13
    α = 95.0
    β = 92.7
    γ = 93.2
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 2.5534 eV
    Direct Gap = 2.559 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 26155

Band structure with spin-orbit coupling