• Formula : H5CBrN
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 15.144
    b = 4.7598
    c = 4.8146
    α = 90.0
    β = 101.323
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 42
  • Band gap = 4.616 eV
    Direct Gap = 4.657 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ethane-1,2-diammonium dibromide: a redetermination at 100K,
    Acta Crystallographica Section E 66, o2470 (2010)

Band structure with spin-orbit coupling