• Formula : Ag3AsO4
  • Space Group : P-43n (218)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.117
    b = 6.117
    c = 6.117
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 124
  • Band gap = 0.068 eV
    Direct Gap = 0.150 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Ag3 P O4 and Ag3 As O4,
    Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1: Matematisk-Naturvidenskapelig Klasse 1947, 67 (1947)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes