| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 4.306 | 0.000 | 0.000 | True |
| 2 | 0.000 | 16.130 | 0.000 | True |
| 3 | 0.000 | 0.000 | 7.548 | True |
| Lengths: | 4.306 | 16.130 | 7.548 |
| Angles: | 90.000 | 90.000 | 90.000 |
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 | 69.628 |
| full_dft_e_hull | full_dft_e_hull | 0.077 |
| composition | composition | Ca3P1 |
| e10 | e10 | 57.812 |
| space_group_number | space_group_number | 63 |
| chemsys | chemsys | Ca-P |
| electride | electride | True |
| volume | Volume of unit cell | 524.281 ų |
| e0025 | e0025 | 69.488 |
| mattersim_e_hull | mattersim_e_hull | -0.099 |
| band1 | band1 | 65.983 |
| pearson_symbol | pearson_symbol | oS16 |
| e05 | e05 | 59.025 |
| natoms | Number of atoms | 16 |
| band_gap | band_gap | 0.000 |
| dft_e_hull | dft_e_hull | -0.057 |
| formula | Chemical formula | Ca12P4 |