• Formula : BaPd(IO3)4
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.7529
    b = 7.33
    c = 8.119
    α = 105.491
    β = 94.387
    γ = 112.421
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 128
  • Band gap = 1.911 eV
    Direct Gap = 1.964 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Polar or Non-Polar? Syntheses, Crystal Structures, and Optical Properties of Three New Palladium(II) Iodates,
    Inorganic Chemistry 49, 9581 (2010)

Band structure with spin-orbit coupling