• Formula : ScAg(PSe3)2
  • Space Group : P-31c (163)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.4632
    b = 6.4632
    c = 13.3492
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 1.5236 eV
    Direct Gap = 1.578 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 420302

Band structure with spin-orbit coupling