• Formula : NaSb(PS3)2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 6.6167
    b = 7.3993
    c = 9.895
    α = 90.0
    β = 92.12
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 120
  • Band gap = 1.9131 eV
    Direct Gap = 2.022 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 155270

Band structure with spin-orbit coupling