• Formula : Fe
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.948
    b = 7.94
    c = 15.336
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 1
    Total number of electrons per primitive cell = 8
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.297
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5,
    Journal of the American Chemical Society 125, 8889 (2003)

Band structure with spin-orbit coupling