• Formula : AgBi(PS3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.3833
    b = 7.1439
    c = 9.5366
    α = 91.89
    β = 91.45
    γ = 94.05
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 0.8572 eV
    Direct Gap = 1.113 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 170639

Band structure with spin-orbit coupling