• Formula : ZrP2O7
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.3127
    b = 6.6389
    c = 5.3407
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 4.355 eV
    Direct Gap = 4.355 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    <i>Ab initio</i> structure determination and Rietveld refinement of a high-temperature phase of zirconium hydrogen phosphate and a new polymorph of zirconium pyrophosphate from <i>in situ</i> temperature-resolved powder diffraction data,
    Acta Crystallographica Section B 56, 618 (2000)

Band structure with spin-orbit coupling