• Formula : NaH4IO2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.9566
    b = 7.0989
    c = 7.1164
    α = 109.5
    β = 98.39
    γ = 114.69
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 64
  • Band gap = 3.603 eV
    Direct Gap = 3.603 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Energy aspect of the chemical bonding peculiarities in the crystal of sodium iodide dihydrate,
    CrystEngComm 9, 632 (2007)

Band structure with spin-orbit coupling