• Formula : KAg2AsO4
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.9033
    b = 5.9033
    c = 7.0816
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 60
  • Band gap = 0.2946 eV
    Direct Gap = 1.061 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of potassium disilver arsenate(V), KAg~2~AsO~4~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 219, 345 (2004)

Band structure with spin-orbit coupling

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