| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 3.457 | -1.996 | 0.000 | True |
| 2 | 0.000 | 3.992 | 0.000 | True |
| 3 | 0.000 | 0.000 | 20.142 | True |
| Lengths: | 3.992 | 3.992 | 20.142 |
| Angles: | 90.000 | 90.000 | 120.000 |
Automatically generated for Ba-O using the curated electride and Materials Project reference phases.
| Key | Description | Value |
|---|---|---|
| N_excess | N_excess | 2.000 |
| band0 | band0 | 20.958 |
| full_dft_e_hull | full_dft_e_hull | 0.043 |
| composition | composition | Ba6O5 |
| e10 | e10 | 20.451 |
| space_group_number | space_group_number | 164 |
| chemsys | chemsys | Ba-O |
| electride | electride | True |
| volume | Volume of unit cell | 278.020 ų |
| e0025 | e0025 | 0.000 |
| mattersim_e_hull | mattersim_e_hull | 0.043 |
| band1 | band1 | 0.000 |
| pearson_symbol | pearson_symbol | hP11 |
| e05 | e05 | 20.668 |
| natoms | Number of atoms | 11 |
| band_gap | band_gap | 0.000 |
| dft_e_hull | dft_e_hull | 0.043 |
| formula | Chemical formula | Ba6O5 |