• Formula : Mg2P2O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.49
    b = 8.28
    c = 4.51
    α = 90.0
    β = 104.08
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 72
  • Band gap = 4.5221 eV
    Direct Gap = 4.522 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of beta-Mg2 P2 O7,
    Roczniki Chemii 35, 31 (1961)

Band structure with spin-orbit coupling