• Formula : H4C4BrN
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.92
    b = 6.885
    c = 6.457
    α = 90.0
    β = 112.14
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 64
  • Band gap = 4.0401 eV
    Direct Gap = 4.124 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Conformational Studies of <i>trans</i>-1,4-Substituted Cyclohexanes. II. <i>trans</i>-1,4-Dibromo-1,4-cyclohexanedicarbonitrile, C~8~H~8~Br~2~N~2~,
    Acta Crystallographica Section C 51, 1023 (1995)

Band structure with spin-orbit coupling