• Formula : Pb2OF2
  • Space Group : P-4m2 (115)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.152
    b = 8.152
    c = 5.718
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 192
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.052
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 76964

Band structure with spin-orbit coupling

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