• Formula : Cu2P2O7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.895
    b = 8.113
    c = 9.164
    α = 90.0
    β = 109.62
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 148
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.230
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural refinement of low-temperature copper(II) pyrophosphate,
    Acta Crystallographica, Section C 46, 691 (1990)

Band structure with spin-orbit coupling