• Formula : P2S3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.627
    b = 10.504
    c = 6.878
    α = 90.0
    β = 90.18
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 2.2148 eV
    Direct Gap = 2.293 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 423037

Band structure with spin-orbit coupling