• Formula : NaClO3
  • Space Group : P2_13 (198)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.55
    b = 6.55
    c = 6.55
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 1.1406 eV
    Direct Gap = 1.153 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Investigation by means of X-Rays of the crystal structure of sodium- chlorate and sodium-bromate.,
    Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen 23, 644 (1920)

Band structure with spin-orbit coupling