• Formula : Al5C3N
  • Space Group : P6_3mc (186)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.28
    b = 3.28
    c = 21.55
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 64
  • Band gap = 0.176 eV
    Direct Gap = 1.164 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Untersuchungen am Aluminiumcarbid Al~4~ C~3~ und Aluminiumcarbonitrid Al~5~ C~3~ N,
    Zeitschrift fuer Physikalische Chemie, Abteilung A: Chemische Thermodynamik, Kinetik, Elektrochemie, Eigenschaftslehre 175, 127 (1935)

Band structure with spin-orbit coupling

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