• Formula : BaAg2(HgO2)2
  • Space Group : P4/nbm (125)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.786
    b = 6.786
    c = 7.08
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 160
  • Band gap = 1.2907 eV
    Direct Gap = 1.563 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Das erste Erdalkalimetall-Argentato-Mercurat(II): Ba Ag2 Hg2 O4,
    Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) 122, 915 (1991)

Band structure with spin-orbit coupling