• Formula : ZnHg3(SCl2)2
  • Space Group : P6_3mc (186)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 7.257
    b = 7.257
    c = 10.848
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 176
  • Band gap = 0.0 eV
    Direct Gap = 0.095 eV
    Metallicity = 0.073
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 420783

Band structure with spin-orbit coupling

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