• Formula : AgIO2
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.368
    b = 5.368
    c = 12.013
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 120
  • Band gap = 0.0 eV
    Direct Gap = 0.016 eV
    Metallicity = 0.429
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling