• Formula : Si3O7
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.115429
    b = 9.115429
    c = 8.8639
    α = 81.3651
    β = 98.6349
    γ = 69.07574
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 108
  • Band gap = 2.3654 eV
    Direct Gap = 0.031 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure, vibrational analysis, and insights into host-guest interactions in as-synthesized pure silica ITQ-12 zeolite by periodic B3LYP calculations,
    Journal of the American Chemical Society 129, 11512 (2007)

Band structure with spin-orbit coupling