Y2S3
Alexandria ALEXAlex-ID: agm010167192 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_798_spg62
Y2S3
2024-04-10 20:55:14.794835
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010167192).
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 agm010167192
data_agm010167192
_cell_length_a 3.89569
_cell_length_b 7.33338
_cell_length_c 15.24130
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 435.42275
_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
Y1 Y 0.75000 0.23290 0.04244 1.00000
Y2 Y 0.25000 0.76710 0.95756 1.00000
Y3 Y 0.75000 0.73290 0.45756 1.00000
Y4 Y 0.25000 0.26710 0.54244 1.00000
Y5 Y 0.25000 0.14091 0.29547 1.00000
Y6 Y 0.75000 0.85909 0.70453 1.00000
Y7 Y 0.25000 0.64091 0.20453 1.00000
Y8 Y 0.75000 0.35909 0.79547 1.00000
S1 S 0.25000 0.01009 0.10760 1.00000
S2 S 0.75000 0.98991 0.89240 1.00000
S3 S 0.25000 0.51009 0.39240 1.00000
S4 S 0.75000 0.48991 0.60760 1.00000
S5 S 0.75000 0.34927 0.21807 1.00000
S6 S 0.25000 0.65073 0.78193 1.00000
S7 S 0.75000 0.84927 0.28193 1.00000
S8 S 0.25000 0.15073 0.71807 1.00000
S9 S 0.25000 0.37753 0.93226 1.00000
S10 S 0.75000 0.62247 0.06774 1.00000
S11 S 0.25000 0.87753 0.56774 1.00000
S12 S 0.75000 0.12247 0.43226 1.00000
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