• Formula : In5S5Cl
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.9265
    b = 3.9062
    c = 14.951
    α = 90.0
    β = 93.476
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 204
  • Band gap = 1.2351 eV
    Direct Gap = 1.301 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 414221

Band structure with spin-orbit coupling