• Formula : CI
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.81
    b = 4.2247
    c = 16.191
    α = 90.0
    β = 93.235
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 132
  • Band gap = 0.9107 eV
    Direct Gap = 1.054 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hexaiodobenzene: a redetermination at 100K,
    Acta Crystallographica Section E 63, o910 (2007)

Band structure with spin-orbit coupling