• Formula : Hg(AsO3)2
  • Space Group : P-31m (162)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.8502
    b = 4.8502
    c = 4.9853
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 58
  • Band gap = 0.9726 eV
    Direct Gap = 1.700 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of mercury(II) metaarsenate(V), HgAs~2~O~6~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 215, 471 (2000)

Band structure with spin-orbit coupling