• Formula : Ba2Li3TaN4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.294
    b = 5.678
    c = 11.35
    α = 90.0
    β = 121.407
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 124
  • Band gap = 2.4459 eV
    Direct Gap = 2.543 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 75031

Band structure with spin-orbit coupling