| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 4.971 | 0.000 | -0.742 | True |
| 2 | 0.000 | 4.363 | 0.000 | True |
| 3 | 0.000 | 0.000 | 8.689 | True |
| Lengths: | 5.026 | 4.363 | 8.689 |
| Angles: | 90.000 | 98.487 | 90.000 |
Automatically generated for B-Cs-N using the curated electride and Materials Project reference phases.
| Key | Description | Value |
|---|---|---|
| N_excess | N_excess | 1.000 |
| band0 | band0 | 63.855 |
| full_dft_e_hull | full_dft_e_hull | 0.027 |
| composition | composition | Cs1B4N4 |
| e10 | e10 | 22.660 |
| space_group_number | space_group_number | 3 |
| chemsys | chemsys | B-Cs-N |
| electride | electride | True |
| volume | Volume of unit cell | 188.444 ų |
| e0025 | e0025 | 0.000 |
| mattersim_e_hull | mattersim_e_hull | -0.022 |
| band1 | band1 | 0.000 |
| pearson_symbol | pearson_symbol | mP9 |
| e05 | e05 | 19.826 |
| natoms | Number of atoms | 9 |
| band_gap | band_gap | 0.000 |
| dft_e_hull | dft_e_hull | 0.027 |
| formula | Chemical formula | CsB4N4 |