• Formula : SiO2
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.097
    b = 5.0462
    c = 4.4946
    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 = 5.5934 eV
    Direct Gap = 5.593 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Characterization of a high-pressure phase of silica from the Martian meteorite Shergotty alpha-PbO2-like,
    American Mineralogist 87, 1018 (2002)

Band structure with spin-orbit coupling