• Formula : Fe3BO5
  • Space Group : P2/m (10)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.681
    b = 3.094
    c = 5.433
    α = 90.0
    β = 94.15
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 114
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.752
    Topological Z2 indices ν = (1;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Fe-Mg borate Hulsite ((Fe2+), Mg, (Fe3+), Sn)3 B O3 O2,
    Kristallografiya 20, 156 (1975)

Band structure with spin-orbit coupling