• Formula : Ca2CrN3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.5565
    b = 5.7202
    c = 6.3282
    α = 72.619
    β = 68.012
    γ = 63.969
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 98
  • Band gap = 0.9093 eV
    Direct Gap = 1.042 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling