• Formula : FeB
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.053
    b = 5.495
    c = 2.946
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.652
    Topological Z2 indices ν = (0;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Roentgenanalyse der Systeme Eisen-Bor, Kobalt-Bor und Nickel-Bor,
    Arkiv foer Kemi, Mineralogi och Geologi, A 11, 1 (1933)

Band structure with spin-orbit coupling