• Formula : Al2Si2H4O9
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 5.1535
    b = 8.9419
    c = 7.3906
    α = 91.926
    β = 105.046
    γ = 89.797
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 72
  • Band gap = 4.497 eV
    Direct Gap = 4.574 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rietveld refinement of the kaolinite structure at 1.5 K Note: sample at T = 1.5 K Locality: Keokuk, Iowa, USA,
    Clays and Clay Minerals 41, 738 (1993)

Band structure with spin-orbit coupling