Table 1. The formation energy analysis of bulk P4Se3.
| Functional | Energy (eV) | Energy/atom (eV per atom) |
|---|---|---|
| GGA-PBE-D3 | −268.53 | −4.80 |
| GGA-PBE-D3-BJ | −274.87 | −4.91 |
| GGA-PBE-D4 | −260.15 | −4.65 |
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