• Formula : H4INO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.993
    b = 5.993
    c = 12.574
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 80
  • Band gap = 2.8578 eV
    Direct Gap = 2.859 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ammonium tetraoxoiodate(VII),
    Acta Crystallographica Section C 55, IUC9900052 (1999)

Band structure with spin-orbit coupling