• Formula : PbS
  • Space Group : P-6m2 (187)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.22
    b = 4.22
    c = 3.89
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 20
  • Band gap = 0.0 eV
    Direct Gap = 0.584 eV
    Metallicity = 0.111
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 183245

Band structure with spin-orbit coupling

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