Y5Se2S5
Alexandria ALEXAlex-ID: agm005646846 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C5_55_spg12
Y3S4 Y2Se3 Y2S3
2023-06-19 07:33:33.534470
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646846).
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 agm005646846
data_agm005646846
_cell_length_a 3.83556
_cell_length_b 6.78818
_cell_length_c 11.87788
_cell_angle_alpha 102.96308
_cell_angle_beta 90.00000
_cell_angle_gamma 106.41053
_cell_volume 288.43441
_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 0.11474 0.22948 0.42920 1.00000
Y2 Y 0.70986 0.41971 0.81602 1.00000
Y3 Y 0.29014 0.58029 0.18398 1.00000
Y4 Y 0.88526 0.77052 0.57080 1.00000
Y5 Y 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.04179 0.08357 0.78070 1.00000
Se2 Se 0.95821 0.91643 0.21930 1.00000
S1 S 0.50000 0.00000 0.50000 1.00000
S2 S 0.65731 0.31463 0.05011 1.00000
S3 S 0.73801 0.47603 0.35319 1.00000
S4 S 0.26199 0.52397 0.64681 1.00000
S5 S 0.34269 0.68537 0.94989 1.00000
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