• Formula : FeBO3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.626
    b = 4.626
    c = 14.493
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 58
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.646
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure refinement of ferric borate, Fe B O3,
    Solid State Communications 17, 743 (1975)

Band structure with spin-orbit coupling