• Formula : Ca(AuO2)2
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.9868
    b = 5.9868
    c = 10.043
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 1.6019 eV
    Direct Gap = 1.602 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hochdrucksynthese und Einkristall-Strukturverfeinerung von Calciumaurat(III), Ca Au2 O4,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) 51, 747 (1996)

Band structure with spin-orbit coupling