• Formula : Ag5IO6
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.9366
    b = 5.9366
    c = 32.1471
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 196
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.096
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, crystal structure determination, and physical properties of Ag5 I O6,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 632, 577 (2006)

Band structure with spin-orbit coupling