• Formula : Hg(IO3)2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.7818
    b = 5.6077
    c = 8.9849
    α = 90.0
    β = 102.89
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 124
  • Band gap = 2.7773 eV
    Direct Gap = 2.779 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Dimorphism in mercury(II) iodate(V): preparation and thermal behaviour of alpha- and beta-(Hg (I O3)2) and single crystal structure analysis of beta-(Hg (I O3)2),
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) 58, 627 (2003)

Band structure with spin-orbit coupling