• Formula : In5AgSe8
  • Space Group : P-42m (111)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.7934
    b = 5.7934
    c = 11.6223
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 124
  • Band gap = 0.2057 eV
    Direct Gap = 0.231 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Composes definis dans le systeme Ag-In-Se. Structure cristalline de ()2 Ag In5 Se8,
    Materials Research Bulletin 18, 1047 (1983)

Band structure with spin-orbit coupling

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