• Formula : Hg3(BO3)2
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.8936
    b = 8.8936
    c = 13.052
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 156
  • Band gap = 2.6912 eV
    Direct Gap = 2.695 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of trimercury(II) orthoborate, Hg~3~(BO3)~2~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 218, 155 (2003)

Band structure with spin-orbit coupling