• Formula : VCl5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.9415
    b = 6.464
    c = 8.792
    α = 108.938
    β = 90.954
    γ = 116.079
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.3098 eV
    Direct Gap = 0.388 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 425146

Band structure with spin-orbit coupling