• Formula : K2Al2Sb2O7
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.6325
    b = 5.6325
    c = 8.045
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 76
  • Band gap = 3.4792 eV
    Direct Gap = 3.657 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Potassium oxoaluminate antimonate(III), K~2~[Al~2~Sb~2~O~7~],
    Acta Crystallographica, Section C 56, 05 (2000)

Band structure with spin-orbit coupling