• Formula : Al4Cu2O7
  • Space Group : F-43m (216)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.09
    b = 8.09
    c = 8.09
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 76
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.247
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Praeparation und roentgenographische Untersuchung eines neuen Kupfer- Oxoaluminats: Cu2 Al4 O7,
    Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) 112, 51 (1981)

Band structure with spin-orbit coupling

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