• Formula : Ca(ClO2)2
  • Space Group : Ccce (68)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.7434
    b = 12.6002
    c = 5.7405
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 2.1995 eV
    Direct Gap = 2.281 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Calcium chlorite, Ca(ClO~2~)~2~, from X-ray powder diffraction data,
    Acta Crystallographica Section E 61, i246 (2005)

Band structure with spin-orbit coupling