• Formula : BiIO4
  • Space Group : Pca2_1 (29)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 5.6584
    b = 11.0386
    c = 5.7476
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 184
  • Band gap = 2.2729 eV
    Direct Gap = 2.462 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    BiO(IO3): A New Polar Iodate that Exhibits an Aurivillius-Type (Bi2O2)2+ Layer and a Large SHG Response,
    Journal of the American Chemical Society 133, 12422 (2011)

Band structure with spin-orbit coupling