• Formula : Ba2LiFe2N3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.875
    b = 11.781
    c = 6.809
    α = 90.0
    β = 92.39
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.407
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 71060

Band structure with spin-orbit coupling