• Formula : HgH2C2I2N
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.107
    b = 7.114
    c = 8.436
    α = 95.72
    β = 109.3
    γ = 113.14
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 82
  • Band gap = 2.1095 eV
    Direct Gap = 2.167 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    \m-Pyrazine-\k^2^<i>N</i>:<i>N</i>'-bis[diiodomercury(II)],
    Acta Crystallographica Section E 60, m749 (2004)

Band structure with spin-orbit coupling