• Formula : CsAgO
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.243
    b = 10.243
    c = 6.168
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 104
  • Band gap = 2.1312 eV
    Direct Gap = 2.143 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Struktur der K Ag O-Verwandschaft. Neubestimmung an A Ag O= A4 (Ag4 O4) (A= Na-Rb) mit einer Bemerkung zu Cs Cu O,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 585, 75 (1990)

Band structure with spin-orbit coupling