• Formula : CsAuO
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 10.16
    b = 10.16
    c = 6.17
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 104
  • Band gap = 1.8084 eV
    Direct Gap = 1.808 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Oxoaurate(I) der Alkalimetalle: Cs Au O,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 359, 36 (1968)

Band structure with spin-orbit coupling