• Formula : Zr2Al4C5
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.32169
    b = 3.32169
    c = 40.9479
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.014 eV
    Metallicity = 0.496
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 173676

Band structure with spin-orbit coupling

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