| Structures | Parameters (Å) | Total energy (eV) | Ecoh (eV) | Number of atoms |
| FCC | 4.14 | −19.29 | −4.82 | 4 |
| HCP | 2.95 | −19.48 | −4.87 | 4 (more stable) |
| BCC | 3.27 | −9.69 | −4.84 | 2 |
| SC | 2.78 | −3.62 | −3.62 | 1 |