• Formula : Ba2Li3NbN4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.296
    b = 5.673
    c = 11.347
    α = 90.0
    β = 121.456
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 124
  • Band gap = 2.4675 eV
    Direct Gap = 2.594 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 75516

Band structure with spin-orbit coupling