• Formula : AlPS4
  • Space Group : I222 (23)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.6604
    b = 5.7589
    c = 9.1888
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 32
  • Band gap = 2.5158 eV
    Direct Gap = 2.670 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 428185

Band structure with spin-orbit coupling