| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 3.605 | -2.081 | 0.000 | True |
| 2 | 0.000 | 4.163 | 0.000 | True |
| 3 | 0.000 | 0.000 | 59.754 | True |
| Lengths: | 4.163 | 4.163 | 59.754 |
| Angles: | 90.000 | 90.000 | 120.000 |
Automatically generated for Ca-P using the curated electride and Materials Project reference phases.
| Key | Description | Value |
|---|---|---|
| N_excess | N_excess | 3.000 |
| band0 | band0 | 42.870 |
| full_dft_e_hull | full_dft_e_hull | 0.121 |
| composition | composition | Ca3P1 |
| e10 | e10 | 16.652 |
| space_group_number | space_group_number | 166 |
| chemsys | chemsys | Ca-P |
| electride | electride | True |
| volume | Volume of unit cell | 896.784 ų |
| e0025 | e0025 | 29.376 |
| mattersim_e_hull | mattersim_e_hull | -0.069 |
| band1 | band1 | 55.832 |
| pearson_symbol | pearson_symbol | hR24 |
| e05 | e05 | 16.131 |
| natoms | Number of atoms | 24 |
| band_gap | band_gap | 0.000 |
| dft_e_hull | dft_e_hull | -0.013 |
| formula | Chemical formula | Ca18P6 |