Computed optimized structural properties of NaXCl3 (X = Be, Mg) including optimized lattice constant a0, bulk modulus B, pressure derivative of bulk modulus B′, energy at ground state E0, and ground state volume V0.
| Structural parameters | Our work | Other work Aflow50 | ||
|---|---|---|---|---|
| NaBeCl3 | NaMgCl3 | NaBeCl3 | NaMgCl3 | |
| a 0 | 4.55 Å | 4.94 | 4.52 | 4.89 |
| B | 44.35 GPa | 32.16 | 41.45 | 30.09 |
| B′ | 4.16 GPa | 5.08 | 4.45 | 4.98 |
| Energy at ground state, E0 | −3123.86 Ry | −3495.17 | E g = 4.17 | E g = 4.18 |
| Ground state volume, V0 | 660.73 au3 | 831.89 | 663.43 | 826.13 |