• Formula : NaClO3
  • Space Group : P2_13 (198)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.58
    b = 6.58
    c = 6.58
    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 = 3.1663 eV
    Direct Gap = 3.168 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Lage der Atome in den optisch aktiven Kristallen Na Cl O~3~ und Na Br O~3~.,
    Zeitschrift fuer Physik 12, 289 (1922)

Band structure with spin-orbit coupling