• Formula : HgH4C2(N2Cl)2
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 6.8668
    b = 6.9296
    c = 3.8725
    α = 94.446
    β = 95.052
    γ = 78.576
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 58
  • Band gap = 2.994 eV
    Direct Gap = 3.054 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 405834

Band structure with spin-orbit coupling