• Formula : AgI
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.056
    b = 4.057
    c = 5.615
    α = 90.0
    β = 98.43
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 36
  • Band gap = 0.3263 eV
    Direct Gap = 1.617 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 56557

Band structure with spin-orbit coupling

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