• Formula : NaAg3O2
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.159
    b = 10.439
    c = 5.972
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 108
  • Band gap = 0.6845 eV
    Direct Gap = 0.685 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber Na Ag3 O2,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 31, 1544 (1976)

Band structure with spin-orbit coupling