• Formula : Ba(ClO4)2
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 14.304
    b = 11.688
    c = 7.2857
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 144
  • Band gap = 5.9888 eV
    Direct Gap = 5.989 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of barium perchlorate anhydrate, Ba(ClO~4~)~2~, from laboratory X-ray powder data,
    Acta Crystallographica Section E 71, 588 (2015)

Band structure with spin-orbit coupling