• Formula : CsAu(IO3)4
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 13.7753
    b = 5.5886
    c = 8.4817
    α = 90.0
    β = 108.94
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 2.3049 eV
    Direct Gap = 2.352 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 250789

Band structure with spin-orbit coupling