• Formula : SiO2
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.14022
    b = 9.14022
    c = 8.15139
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 5.9056 eV
    Direct Gap = 6.114 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Chemical evaluation of hypothetical uninodal zeolites,
    Journal of the American Chemical Society 126, 9769 (2004)

Band structure with spin-orbit coupling