• Formula : KAuBr4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.0306
    b = 6.6484
    c = 12.8
    α = 90.0
    β = 96.88
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 0.9514 eV
    Direct Gap = 0.951 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Potassium tetrabromoaurate(III),
    Acta Crystallographica Section C 55, 13 (1999)

Band structure with spin-orbit coupling