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Computed structural parameters for both the compounds.
| Compounds | Phase | a (Å) | c (Å) | c/a | B (GPa) | B’ | Energy (eV) | Eform (eV/atom) | |
|---|---|---|---|---|---|---|---|---|---|
| Nb2ScAlC2 | Our work | Alpha | 3.2369 | 19.2271 | 5.9398 | 175.9247 | 4.0254 | − 474,799.4163 | − 4.062 |
| Beta | 3.1427 | 21.6585 | 6.8915 | 159.2836 | 4.0267 | − 474,798.9553 | − 4.023 | ||
| Nb2ScSiC2 | Alpha | 3.2000 | 18.2819 | 5.7129 | 203.4167 | 4.0204 | − 477,372.4966 | − 3.164 | |
| Beta | 3.2232 | 20.3093 | 6.3009 | 172.4173 | 4.3757 | − 477,368.54063 | − 2.931 | ||
| Mo2ScAlC2 | 32 | Alpha | 3.0524 | 19.0638 | – | – | – | – | – |
