• Formula : CsAuBr3
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.7592
    b = 7.7592
    c = 11.3079
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 82
  • Band gap = 0.8304 eV
    Direct Gap = 0.848 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A three-dimensional bromo-bridged mixed-valence gold(I,III) compound, Cs~2~Au^I^Au^III^Br~6~,
    Acta Crystallographica Section E 61, i123 (2005)

Band structure with spin-orbit coupling