| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 4.037 | -2.331 | 0.000 | True |
| 2 | 0.000 | 4.661 | 0.000 | True |
| 3 | 0.000 | 0.000 | 72.867 | True |
| Lengths: | 4.661 | 4.661 | 72.867 |
| Angles: | 90.000 | 90.000 | 120.000 |
Automatically generated for Ba-P using the curated electride and Materials Project reference phases.
| Key | Description | Value |
|---|---|---|
| N_excess | N_excess | 1.000 |
| band0 | band0 | 59.459 |
| full_dft_e_hull | full_dft_e_hull | 0.001 |
| composition | composition | Ba2P1 |
| e10 | e10 | 57.450 |
| space_group_number | space_group_number | 160 |
| chemsys | chemsys | Ba-P |
| electride | electride | True |
| volume | Volume of unit cell | 1371.091 ų |
| e0025 | e0025 | 60.611 |
| mattersim_e_hull | mattersim_e_hull | 0.024 |
| band1 | band1 | 62.036 |
| pearson_symbol | pearson_symbol | hR27 |
| e05 | e05 | 57.982 |
| natoms | Number of atoms | 27 |
| band_gap | band_gap | 0.000 |
| dft_e_hull | dft_e_hull | -0.003 |
| formula | Chemical formula | Ba18P9 |