• Formula : SiO2
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.7209
    b = 4.5622
    c = 6.0394
    α = 90.9053
    β = 93.3589
    γ = 105.9589
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 64
  • Band gap = 4.624 eV
    Direct Gap = 4.702 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule Sample: 21,
    Physics and Chemistry of Minerals 21, 269 (1994)

Band structure with spin-orbit coupling