• Formula : Ag3AsSe3
  • Space Group : R3c (161)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 11.299
    b = 11.299
    c = 8.759
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 0.7517 eV
    Direct Gap = 1.200 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of Ag3 As Se3 based on high-order thermal-motion tensors,
    Zeitschrift fuer Kristallographie (149,1979-) 177, 211 (1986)

Band structure with spin-orbit coupling