• Formula : HgH4C4(NCl)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.897
    b = 7.783
    c = 3.84
    α = 90.0
    β = 90.99
    γ = 90.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 56
  • Band gap = 2.1633 eV
    Direct Gap = 2.211 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Poly[mercury(II)-di-\m-chloro-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>'],
    Acta Crystallographica Section E 60, m744 (2004)

Band structure with spin-orbit coupling