• Formula : TiHgO3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.3781
    b = 5.3781
    c = 13.604
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 84
  • Band gap = 1.4307 eV
    Direct Gap = 1.431 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High pressure Hg Ti O3 and Hg Pb O3. Preparation, Chacterization, and Structure,
    Journal of Solid State Chemistry 6, 509 (1973)

Band structure with spin-orbit coupling