• Formula : BaCN2
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 15.282
    b = 15.282
    c = 7.013
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 0.723 eV
    Direct Gap = 0.994 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 75041

Band structure with spin-orbit coupling