• Formula : Fe2B2O5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.2307
    b = 6.1571
    c = 9.3553
    α = 104.7
    β = 90.82
    γ = 91.7
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0736 eV
    Direct Gap = 0.093 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 420463

Band structure with spin-orbit coupling