• Formula : Cu2P2O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.827
    b = 8.118
    c = 4.576
    α = 90.0
    β = 108.85
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 74
  • Band gap = 0.0 eV
    Direct Gap = 0.008 eV
    Metallicity = 0.529
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 27436

Band structure with spin-orbit coupling