• Formula : Y2NCl3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 15.238
    b = 3.8535
    c = 10.156
    α = 90.0
    β = 118.38
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 1.9476 eV
    Direct Gap = 2.458 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 65829

Band structure with spin-orbit coupling