• Formula : AlAu
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.3998
    b = 3.3286
    c = 6.3254
    α = 90.0
    β = 93.14
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.126 eV
    Metallicity = 0.308
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 104649

Band structure with spin-orbit coupling

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