Cs3YS3
Alexandria ALEXAlex-ID: agm005890570 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_64_spg14
CsYS2 Cs2S
2023-08-06 22:46:40.250994
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005890570).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005890570
data_agm005890570
_cell_length_a 8.68898
_cell_length_b 9.11435
_cell_length_c 14.74546
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.16146
_cell_volume 1141.54983
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs1 Cs 0.71738 0.38459 0.88959 1.00000
Cs2 Cs 0.78262 0.11541 0.38959 1.00000
Cs3 Cs 0.28262 0.61541 0.11041 1.00000
Cs4 Cs 0.21738 0.88459 0.61041 1.00000
Cs5 Cs 0.86398 0.47538 0.62488 1.00000
Cs6 Cs 0.63602 0.02462 0.12488 1.00000
Cs7 Cs 0.13602 0.52462 0.37512 1.00000
Cs8 Cs 0.36398 0.97538 0.87512 1.00000
Cs9 Cs 0.28775 0.46059 0.82762 1.00000
Cs10 Cs 0.21225 0.03941 0.32762 1.00000
Cs11 Cs 0.71225 0.53941 0.17238 1.00000
Cs12 Cs 0.78775 0.96059 0.67238 1.00000
Y1 Y 0.39211 0.34038 0.56663 1.00000
Y2 Y 0.10789 0.15962 0.06663 1.00000
Y3 Y 0.60789 0.65962 0.43337 1.00000
Y4 Y 0.89211 0.84038 0.93337 1.00000
S1 S 0.03395 0.86597 0.09389 1.00000
S2 S 0.46605 0.63403 0.59389 1.00000
S3 S 0.96605 0.13403 0.90611 1.00000
S4 S 0.53395 0.36597 0.40611 1.00000
S5 S 0.40284 0.26920 0.04346 1.00000
S6 S 0.09716 0.23080 0.54346 1.00000
S7 S 0.59716 0.73080 0.95654 1.00000
S8 S 0.90284 0.76920 0.45654 1.00000
S9 S 0.51842 0.20354 0.69066 1.00000
S10 S 0.98158 0.29646 0.19066 1.00000
S11 S 0.48158 0.79646 0.30934 1.00000
S12 S 0.01842 0.70354 0.80934 1.00000
