• Formula : SiO2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.011
    b = 4.544
    c = 8.89
    α = 90.0
    β = 121.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 5.7736 eV
    Direct Gap = 5.777 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New insights into the high-pressure polymorphism of SiO2 cristobalite Note: P = 4.9 GPa,
    Physics and Chemistry of Minerals 38, Online (2011)

Band structure with spin-orbit coupling