• Formula : NaClO3
  • Space Group : P2_13 (198)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.57
    b = 6.57
    c = 6.57
    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 = 5.9333 eV
    Direct Gap = 5.938 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Sodium Chlorate.,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 71, 517 (1929)

Band structure with spin-orbit coupling