• Formula : Fe2P2O7
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.517
    b = 5.255
    c = 4.488
    α = 98.73
    β = 98.33
    γ = 103.81
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 68
  • Band gap = 0.178 eV
    Direct Gap = 0.178 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 17062

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes