• Formula : LiAl(PS3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.783
    b = 10.365
    c = 11.776
    α = 90.0
    β = 94.399
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 2.6621 eV
    Direct Gap = 2.809 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 425979

Band structure with spin-orbit coupling