• Formula : Cs7Au5O2
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.999
    b = 9.572
    c = 17.261
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 130
  • Band gap = 1.2515 eV
    Direct Gap = 1.352 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Gemischte Alkalimetallauridaurate der Zusammensetzung Rb7-x Csx Au5 O2,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 628, 2200 (2002)

Band structure with spin-orbit coupling