• Formula : HgO
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.6129
    b = 5.5208
    c = 3.5219
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 72
  • Band gap = 1.1689 eV
    Direct Gap = 1.576 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Least-squares refinement of the crystal structures of orthorhombic HgO and of Hg2O2NaI Locality: synthetic,
    Acta Chemica Scandinavica 18, 1305 (1964)

Band structure with spin-orbit coupling