• Formula : Te2Au
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.76
    b = 4.41
    c = 10.15
    α = 90.0
    β = 125.2
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.134 eV
    Metallicity = 0.109
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kristallchemie naturlicher telluride III: Die kristallstruktur des minerals calaverit, AuTe2 Locality: Cripple Creek, Colorado, USA,
    Zeitschrift fur Kristallographie 169, 227 (1984)

Band structure with spin-orbit coupling

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