• Formula : Au2O3
  • Space Group : Fdd2 (43)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 12.827
    b = 10.52
    c = 3.838
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 1.0569 eV
    Direct Gap = 1.226 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Gold(III) oxide,
    Acta Crystallographica B (24,1968-38,1982) 35, 1435 (1979)

Band structure with spin-orbit coupling