• Formula : C3Br2O
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.0589
    b = 6.197
    c = 8.6426
    α = 90.0
    β = 105.932
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 1.2333 eV
    Direct Gap = 1.269 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Stabilisation of tetrabromo- and tetrachlorosemiquinone (bromanil and chloranil) anion radicals in crystals,
    CrystEngComm 13, 5170 (2011)

Band structure with spin-orbit coupling