| 堆垛次序 | a (Å) | d (Å) | Δz (Å) | 对称性 | Eb (meV) | 修正方法 |
| A-堆垛 | 16.04 | 4.48 | 0 | P6/MMM (No. 191) | −5.63 | DFT-D2 |
| 16.04 | 4.50 | 0 | −6.78 | DFT-D3 | ||
| 16.11 | 4.50 | 0 | −7.81 | vdW-DF | ||
| AB-堆垛 | 16.04 | 3.47 | 0 | P63/MMC (No. 194) | −11.15 | DFT-D2 |
| 16.04 | 3.52 | 0 | −12.28 | DFT-D3 | ||
| 16.12 | 3.52 | 0 | −15.37 | vdW-DF | ||
| ABC-堆垛 | 15.88 | 3.12 | 1.02 | R-3M (No. 166) | −28.32 | DFT-D2 |
| 15.87 | 3.23 | 1.05 | −29.88 | DFT-D3 | ||
| 15.90 | 3.28 | 1.08 | −30.90 | vdW-DF |