• Formula : Ag2HgO2
  • Space Group : P4_32_12 (96)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.1737
    b = 6.1737
    c = 8.4219
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 184
  • Band gap = 0.581 eV
    Direct Gap = 0.581 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ag2 Hg O2: the first silver mercurate,
    Chemical Communications 2000, 679 (2000)

Band structure with spin-orbit coupling