• Formula : VS2N3Cl2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.7
    b = 7.799
    c = 7.353
    α = 90.85
    β = 108.26
    γ = 98.77
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 108
  • Band gap = 0.731 eV
    Direct Gap = 0.758 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 61351

Band structure with spin-orbit coupling