• Formula : BaN3Cl
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.5746
    b = 4.5207
    c = 7.8081
    α = 90.0
    β = 101.835
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 64
  • Band gap = 4.1365 eV
    Direct Gap = 4.321 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 418423

Band structure with spin-orbit coupling