• Formula : ZnHgC4(SeN)4
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 11.2716
    b = 11.2716
    c = 4.6981
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 84
  • Band gap = 2.4413 eV
    Direct Gap = 2.735 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 188764

Band structure with spin-orbit coupling