• Formula : Al2Si4O11
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.2
    b = 9.15
    c = 9.45
    α = 92.0
    β = 98.83
    γ = 89.03
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 88
  • Band gap = 2.3592 eV
    Direct Gap = 2.359 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thermal reactions of pyrophyllite studied by high-resolution solid-state 27Al and 29Si nuclear magnetic resonance spectroscopy,
    Journal of the American Ceramic Society 68, 266 (1985)

Band structure with spin-orbit coupling