• Formula : SiO2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.69296
    b = 6.0205
    c = 11.46583
    α = 90.0
    β = 112.1066
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.258
    Topological Z2 indices ν = (1;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