• Formula : AlAgO2
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.4306
    b = 6.9802
    c = 5.3751
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 0.784 eV
    Direct Gap = 0.922 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of beta - Ag Al O2 and structural systematics of tetrahedral M M' X2 compounds,
    Journal of Solid State Chemistry 177, 889 (2004)

Band structure with spin-orbit coupling