• Formula : SiO2
  • Space Group : P3_221 (154)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.588
    b = 3.588
    c = 8.07
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 48
  • Band gap = 0.4447 eV
    Direct Gap = 1.658 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 155241

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes