• Formula : Zn2P2O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.61
    b = 8.29
    c = 4.51
    α = 90.0
    β = 105.4
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 76
  • Band gap = 3.6804 eV
    Direct Gap = 4.229 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 24153

Band structure with spin-orbit coupling