• Formula : H2CBr2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.031
    b = 4.3385
    c = 14.795
    α = 90.0
    β = 109.51
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 80
  • Band gap = 4.1172 eV
    Direct Gap = 4.203 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Molecular interactions in crystalline dibromomethane and diiodomethane, and the stabilities of their high-pressure and low-temperature phases,
    Acta Crystallographica Section B 62, 1090 (2006)

Band structure with spin-orbit coupling