• Formula : BaFe2(PO4)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.8656
    b = 4.8584
    c = 8.2481
    α = 106.85
    β = 107.012
    γ = 60.333
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.134
    Topological Z2 indices ν = (0;001)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 237763

Band structure with spin-orbit coupling