• Formula : Fe2B
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.098
    b = 5.098
    c = 4.24
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.613
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 16809

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes