• Formula : Cd2P2O7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.6075
    b = 6.6371
    c = 6.7887
    α = 95.82
    β = 115.13
    γ = 82.24
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 152
  • Band gap = 2.9988 eV
    Direct Gap = 3.347 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Reinvestigation of cadmium diphosphate,
    Acta Crystallographica Section E 62, i99 (2006)

Band structure with spin-orbit coupling