• Formula : LiAg3O2
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.974
    b = 9.945
    c = 5.694
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.7463 eV
    Direct Gap = 0.746 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellunq und Kristallstruktur von Li Ag3 O2,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 30, 854 (1975)

Band structure with spin-orbit coupling