• Formula : SnPS3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.362
    b = 7.493
    c = 6.55
    α = 90.0
    β = 91.17
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 148
  • Band gap = 1.6984 eV
    Direct Gap = 1.832 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 72835

Band structure with spin-orbit coupling