• 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 = 1.9432 eV
    Direct Gap = 2.031 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von "Natriumchlorat" (Na Cl O~3~).,
    Zeitschrift fuer Physik 17, 213 (1923)

Band structure with spin-orbit coupling