• Formula : AuBrF6
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.356
    b = 5.766
    c = 8.649
    α = 90.0
    β = 101.39
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 120
  • Band gap = 2.0362 eV
    Direct Gap = 2.037 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Concerning the crystal structure of Br F3 * Au F3,
    Journal of Fluorine Chemistry 110, 83 (2001)

Band structure with spin-orbit coupling