• Formula : SiO2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.66
    b = 4.1
    c = 5.03
    α = 90.0
    β = 117.9
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 96
  • Band gap = 5.5754 eV
    Direct Gap = 5.575 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystalline post-quartz phase in silica at high pressure Sample at ambient conditions,
    Physical Review Letters 87, 155503 (2001)

Band structure with spin-orbit coupling