• Formula : Ba(IO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 13.638
    b = 7.979
    c = 9.036
    α = 90.0
    β = 133.62
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 3.775 eV
    Direct Gap = 3.843 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23276

Band structure with spin-orbit coupling