• Formula : Sc4NCl6
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.634
    b = 12.144
    c = 3.55
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 182
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.970
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 201978

Band structure with spin-orbit coupling