• Formula : Ba5CrN5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.54
    b = 11.709
    c = 9.377
    α = 90.0
    β = 110.79
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 178
  • Band gap = 0.1358 eV
    Direct Gap = 0.333 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 82360

Band structure with spin-orbit coupling