| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 7.775 | 0.000 | 0.000 | True |
| 2 | 0.000 | 23.305 | 0.000 | True |
| 3 | 0.000 | 0.000 | 7.778 | True |
| Lengths: | 7.775 | 23.305 | 7.778 |
| Angles: | 90.000 | 90.000 | 90.000 |
Automatically generated for Ba-Br using the curated electride and Materials Project reference phases.
| Key | Description | Value |
|---|---|---|
| N_excess | N_excess | 1.000 |
| band0 | band0 | 33.429 |
| full_dft_e_hull | full_dft_e_hull | 0.023 |
| composition | composition | Ba6Br11 |
| e10 | e10 | 35.242 |
| space_group_number | space_group_number | 21 |
| chemsys | chemsys | Ba-Br |
| electride | electride | True |
| volume | Volume of unit cell | 1409.350 ų |
| e0025 | e0025 | 0.000 |
| mattersim_e_hull | mattersim_e_hull | -0.010 |
| band1 | band1 | 0.000 |
| pearson_symbol | pearson_symbol | oS34 |
| e05 | e05 | 35.242 |
| natoms | Number of atoms | 34 |
| band_gap | band_gap | 0.000 |
| dft_e_hull | dft_e_hull | 0.023 |
| formula | Chemical formula | Ba12Br22 |