• Formula : Ag2SeO4
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.0531
    b = 10.3898
    c = 13.0001
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 104
  • Band gap = 0.5429 eV
    Direct Gap = 0.563 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Investigations in the systems Ag - Hg - X - O (X = As(V), Se(IV), Se(VI)): hydrothermal single crystal growth of Ag3 As O4, Ag Hg(I)2 As O4, Ag Hg(II) As O4, Ag2 Se O4 and the crystal structure of Ag2 Hg(II) (Se O3)2,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) 58, 1091 (2003)

Band structure with spin-orbit coupling