• Formula : BaFe2Se3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.88345
    b = 5.41411
    c = 9.14086
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 176
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.354
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Iron displacements and magnetoelastic coupling in the antiferromagnetic spin-ladder compound BaFe_{2}Se_{3},
    Physical Review B 84, 180409 (2011)

Band structure with spin-orbit coupling