• Formula : SiO2
  • Space Group : P3_121 (152)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.535
    b = 4.535
    c = 5.17
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 48
  • Band gap = 6.1021 eV
    Direct Gap = 6.226 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure crystal chemistry and amorphization of alpha-quartz Locality: synthetic Sample: P = 12.5 GPa,
    Solid State Communications 72, 507 (1989)

Band structure with spin-orbit coupling