Unraveling the symmetry of Al5C3N

Shtender, V.; Ong, C.S.; Berastegui, P.; Donzel-Gargand, O.; Cedervall, J.; Hervoches, C.; Beran, P.; Eriksson, O.; Jansson, U.

doi:10.1107/S2052520626002544

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 6
Candidate structures of Al₅C₃N and their formation energies per f.u. relative to the published P6₃mc structure of Jeffrey & Wu (1963

) as shown in (d), which contains two f.u. (a) shows the published structure twinned along the c axis and its energetically unfavorable twin boundaries. (b) and (c) show the published structure with two other possible site occupancies for N related by inversion symmetry in (b) and or not in (c). Both (b) and (c) are energetically less favorable than the published structure in (d), which has its AlN planes maximally separated. (e) shows the Jeffrey & Wu (1963

) structure with an AlN plane centered in the middle of the slab, (f) shows our proposed structure, which restores the inversion symmetry via the even atomic distributions of C/N within the same plane. This structure has the lowest energy due to spontaneous symmetry breaking within the (2×2)-supercell. The magenta/black arrows denote the downwards/upwards displacements of Al due to modulations in the local chemical environment.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 82| Part 3| June 2026| Pages 299-309

https://doi.org/10.1107/S2052520626002544

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