• Formula : Ba2TaN3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.13
    b = 11.815
    c = 13.263
    α = 90.0
    β = 91.2
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 2.0204 eV
    Direct Gap = 2.027 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 74503

Band structure with spin-orbit coupling