• Formula : SiO2
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.8159
    b = 4.9371
    c = 10.7605
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 96
  • Band gap = 5.5541 eV
    Direct Gap = 5.813 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Evidence for an I2/a to Imab phase transition in the silica polymorph moganite at ~570 K Sample: T = 1354 K,
    American Mineralogist 86, 1358 (2001)

Band structure with spin-orbit coupling