• Formula : Hg2IO
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 17.603
    b = 6.981
    c = 6.701
    α = 90.0
    β = 101.61
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 148
  • Band gap = 0.9124 eV
    Direct Gap = 1.064 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of mercury(I,II) iodide oxide, Hg2OI,
    Acta Crystallographica, Section C 41, 167 (1985)

Band structure with spin-orbit coupling