• Formula : Au2Se2O7
  • Space Group : Pba2 (32)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 6.592
    b = 11.837
    c = 3.998
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 152
  • Band gap = 1.0081 eV
    Direct Gap = 1.035 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Kristallstruktur von Di-gold(III)bis(selenit)oxid, Au2 (Se O3)2 O,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 38, 10 (1983)

Band structure with spin-orbit coupling