• Formula : BBr3
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.4304
    b = 6.4304
    c = 6.8466
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 48
  • Band gap = 3.5808 eV
    Direct Gap = 3.886 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Reference values for the B - X bond lengths of B I3 and B Br3,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 634, 704 (2008)

Band structure with spin-orbit coupling