• Formula : VAgHgO4
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.9407
    b = 5.573
    c = 7.121
    α = 90.0
    β = 94.561
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 120
  • Band gap = 0.9655 eV
    Direct Gap = 1.513 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrothermal Single-Crystal Growth in the Systems Ag/Hg/X/O (X = VV, AsV): Crystal Structures of (Ag3Hg)VO4, (Ag2Hg2)3(VO4)4, and (Ag2Hg2)2(HgO2)(AsO4)2 with the Unusual Tetrahedral Cluster Cations (Ag3Hg)3+ and (Ag2Hg2)4+ and Crystal Structure of AgHgVO4,
    Inorganic Chemistry 44, 1443 (2005)

Band structure with spin-orbit coupling