• Formula : BaHgO2
  • Space Group : P6_322 (182)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.9038
    b = 6.9038
    c = 11.97
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 204
  • Band gap = 2.1697 eV
    Direct Gap = 2.247 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Das erste Bariumoxomercurat: Ba Hg O2. Synthese und Kristallstruktur,
    Journal of the Less-Common Metals 162, 169 (1990)

Band structure with spin-orbit coupling