• Formula : Se2NCl3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.605
    b = 8.7643
    c = 8.966
    α = 90.0
    β = 93.23
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 152
  • Band gap = 0.7486 eV
    Direct Gap = 0.749 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 84030

Band structure with spin-orbit coupling