• Formula : Hg2P2O7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.706
    b = 6.806
    c = 6.997
    α = 100.73
    β = 113.33
    γ = 80.53
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 152
  • Band gap = 1.635 eV
    Direct Gap = 2.154 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Mercury(II) Diphosphate, Hg~2~P~2~O~7~,
    Acta Crystallographica Section C 53, 1000 (1997)

Band structure with spin-orbit coupling