• Formula : SiO2
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.9299
    b = 3.9299
    c = 3.9299
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 64
  • Band gap = 10.1731 eV
    Direct Gap = 10.473 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The pyrite-type high-pressure form of silica Sample: P = 271 GPa, T = 300 K,
    Science 309, 923 (2005)

Band structure with spin-orbit coupling