Y6PdSe3S2
Alexandria ALEXAlex-ID: agm004599545 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Y2SeS YPd Y6PdSe5
2022-06-29 22:18:05.762464
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004599545).
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 agm004599545
data_agm004599545
_cell_length_a 3.97580
_cell_length_b 8.19931
_cell_length_c 9.08438
_cell_angle_alpha 103.31551
_cell_angle_beta 102.64011
_cell_angle_gamma 90.00000
_cell_volume 280.79854
_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 0.33365 0.90276 0.66731 1.00000
Y2 Y 0.67096 0.57188 0.34193 1.00000
Y3 Y 0.66635 0.09724 0.33269 1.00000
Y4 Y 0.00391 0.24286 0.00782 1.00000
Y5 Y 0.99609 0.75714 0.99218 1.00000
Y6 Y 0.32904 0.42812 0.65807 1.00000
Pd1 Pd 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.83265 0.16840 0.66530 1.00000
Se3 Se 0.16735 0.83160 0.33470 1.00000
S1 S 0.83178 0.66383 0.66355 1.00000
S2 S 0.16822 0.33617 0.33645 1.00000
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