• Formula : VNCl4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.64
    b = 7.14
    c = 5.91
    α = 112.4
    β = 94.9
    γ = 107.8
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 92
  • Band gap = 1.1219 eV
    Direct Gap = 1.234 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 28128

Band structure with spin-orbit coupling