• Formula : MoS2N2Cl5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.845
    b = 7.347
    c = 9.627
    α = 76.57
    β = 80.86
    γ = 87.01
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 142
  • Band gap = 0.5529 eV
    Direct Gap = 0.644 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 47102

Band structure with spin-orbit coupling