• Formula : P4S5
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.41
    b = 10.94
    c = 6.69
    α = 90.0
    β = 111.7
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 100
  • Band gap = 2.3253 eV
    Direct Gap = 2.383 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 16681

Band structure with spin-orbit coupling