• Formula : Mn2P2O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.63
    b = 8.58
    c = 4.54
    α = 90.0
    β = 102.66
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 82
  • Band gap = 0.0 eV
    Direct Gap = 0.029 eV
    Metallicity = 0.185
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Struktura Krystaliczna Pirofosforanu Manganu Mn2 P2 O7,
    Roczniki Chemii 35, 741 (1961)

Band structure with spin-orbit coupling