• Formula : Cu2HgI4
  • Space Group : P-42m (111)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.08
    b = 6.08
    c = 6.135
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 62
  • Band gap = 0.3564 eV
    Direct Gap = 0.393 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 30265

Band structure with spin-orbit coupling

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