• Formula : Na3ScCl6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.7375
    b = 7.1567
    c = 9.9316
    α = 90.0
    β = 90.491
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 4.0856 eV
    Direct Gap = 4.103 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 166749

Band structure with spin-orbit coupling