• Formula : HCBr3
  • Space Group : P6_3 (173)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.3119
    b = 6.3119
    c = 7.151
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 52
  • Band gap = 3.6186 eV
    Direct Gap = 3.620 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Polar symmetry in new high-pressure phases of chloroform and bromoform.,
    The journal of physical chemistry. B 112, 12001 (2008)

Band structure with spin-orbit coupling