• Formula : Li2AgSb
  • Space Group : F-43m (216)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.583
    b = 6.583
    c = 6.583
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 22
  • Band gap = 0.0583 eV
    Direct Gap = 0.058 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of the ternary intermetallic phases Li E X (E= Cu, Ag, Au; X= Al, Ga, In, Tl, Si, Ge, Sn, Pb, Sb, Bi),
    Zeitschrift fuer Metallkunde 59, 47 (1968)

Band structure with spin-orbit coupling

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