• Formula : HgH3IO6
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.8085
    b = 5.3115
    c = 5.6116
    α = 65.307
    β = 76.451
    γ = 63.859
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 58
  • Band gap = 1.1757 eV
    Direct Gap = 1.205 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of mercury(II) trihydrogenhexaoxoiodate(VII), HgH~3~IO~6~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 216, 1 (2001)

Band structure with spin-orbit coupling