• Formula : C5NCl5
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.359
    b = 5.224
    c = 15.101
    α = 90.0
    β = 100.228
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 120
  • Band gap = 3.4089 eV
    Direct Gap = 3.409 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling