• Formula : InAg(PSe3)2
  • Space Group : P-31c (163)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.483
    b = 6.483
    c = 13.33
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 140
  • Band gap = 0.4336 eV
    Direct Gap = 0.556 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 71968

Band structure with spin-orbit coupling