| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 4.368 | -2.522 | 0.000 | True |
| 2 | 0.000 | 5.044 | 0.000 | True |
| 3 | 0.000 | 0.000 | 51.021 | True |
| Lengths: | 5.044 | 5.044 | 51.021 |
| Angles: | 90.000 | 90.000 | 120.000 |
Automatically generated for Cl-Cs using the curated electride and Materials Project reference phases.
| Key | Description | Value |
|---|---|---|
| N_excess | N_excess | 1.000 |
| band0 | band0 | 36.656 |
| full_dft_e_hull | full_dft_e_hull | 0.029 |
| composition | composition | Cs4Cl3 |
| e10 | e10 | 39.072 |
| space_group_number | space_group_number | 166 |
| chemsys | chemsys | Cl-Cs |
| electride | electride | True |
| volume | Volume of unit cell | 1123.971 ų |
| e0025 | e0025 | 0.000 |
| mattersim_e_hull | mattersim_e_hull | 0.013 |
| band1 | band1 | 0.000 |
| pearson_symbol | pearson_symbol | hR21 |
| e05 | e05 | 36.256 |
| natoms | Number of atoms | 21 |
| band_gap | band_gap | 0.000 |
| dft_e_hull | dft_e_hull | 0.029 |
| formula | Chemical formula | Cs12Cl9 |