• Formula : Sc5NCl8
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 17.85
    b = 3.5505
    c = 12.09
    α = 90.0
    β = 130.13
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.132
    Topological Z2 indices ν = (0;110)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 60856

Band structure with spin-orbit coupling