YS2
Alexandria ALEXAlex-ID: agm005541003 · Space group: Pbcm (#57)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_441_spg57
YS2
2023-05-28 14:25:53.481371
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005541003).
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 agm005541003
data_agm005541003
_cell_length_a 5.06897
_cell_length_b 6.99594
_cell_length_c 7.43936
_cell_angle_alpha 89.99994
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 263.81637
_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 0.25000 0.75548 0.95108 1.00000
Y2 Y 0.75000 0.75548 0.54892 1.00000
Y3 Y 0.25000 0.24452 0.45108 1.00000
Y4 Y 0.75000 0.24452 0.04892 1.00000
S1 S 0.25000 0.89298 0.60539 1.00000
S2 S 0.75000 0.89298 0.89461 1.00000
S3 S 0.00000 0.56120 0.25000 1.00000
S4 S 0.50000 0.56120 0.25000 1.00000
S5 S 0.50000 0.43880 0.75000 1.00000
S6 S 0.00000 0.43880 0.75000 1.00000
S7 S 0.25000 0.10702 0.10539 1.00000
S8 S 0.75000 0.10702 0.39461 1.00000
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