• Formula : SO2
  • Space Group : P3_221 (154)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.9115
    b = 4.9115
    c = 5.4038
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 54
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.317
    Topological Z2 indices ν = (1;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling

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