• Formula : VS2N3Cl2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.713
    b = 6.957
    c = 7.729
    α = 95.38
    β = 99.62
    γ = 97.58
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 108
  • Band gap = 0.6592 eV
    Direct Gap = 0.684 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 30742

Band structure with spin-orbit coupling