• Formula : SiO2
  • Space Group : P2_13 (198)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.16
    b = 7.16
    c = 7.16
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 4.1689 eV
    Direct Gap = 4.182 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Cristobalite Structures. I. High-Cristobalite,
    American Journal of Science, Serie 5(1,1921-1938) 23, 350 (1932)

Band structure with spin-orbit coupling