• Formula : Sr2TaN3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.9835
    b = 11.2832
    c = 12.5814
    α = 90.0
    β = 92.26
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 2.5714 eV
    Direct Gap = 2.602 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and characterisation of the ternary nitride, Sr2 Ta N3,
    Journal of Alloys Compd. 348, 80 (2003)

Band structure with spin-orbit coupling