| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 3.293 | -1.901 | 0.000 | True |
| 2 | 0.000 | 3.802 | 0.000 | True |
| 3 | 0.000 | 0.000 | 37.346 | True |
| Lengths: | 3.802 | 3.802 | 37.346 |
| Angles: | 90.000 | 90.000 | 120.000 |
Automatically generated for S-Y using the curated electride and Materials Project reference phases.
| Key | Description | Value |
|---|---|---|
| N_excess | N_excess | 4.000 |
| band0 | band0 | 24.218 |
| full_dft_e_hull | full_dft_e_hull | 0.029 |
| composition | composition | Y2S1 |
| e10 | e10 | 59.442 |
| space_group_number | space_group_number | 166 |
| chemsys | chemsys | S-Y |
| electride | electride | True |
| volume | Volume of unit cell | 467.584 ų |
| e0025 | e0025 | 43.982 |
| mattersim_e_hull | mattersim_e_hull | 0.010 |
| band1 | band1 | 46.536 |
| pearson_symbol | pearson_symbol | hR18 |
| e05 | e05 | 37.512 |
| natoms | Number of atoms | 18 |
| band_gap | band_gap | 0.000 |
| dft_e_hull | dft_e_hull | 0.029 |
| formula | Chemical formula | Y12S6 |