• Formula : BaN2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.1712
    b = 4.3946
    c = 7.2362
    α = 90.0
    β = 104.864
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.652
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 280681

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes