Pr2YSe3
Alexandria ALEXAlex-ID: agm034730183 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
PrY4Se5 Pr4YSe5
2025-01-07 00:07:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034730183).
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 agm034730183
data_agm034730183
_cell_length_a 13.85043
_cell_length_b 13.20276
_cell_length_c 7.31228
_cell_angle_alpha 79.27023
_cell_angle_beta 69.48362
_cell_angle_gamma 31.24615
_cell_volume 631.64367
_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
Pr1 Pr 0.49820 0.49820 0.00180 1.00000
Pr2 Pr 0.91977 0.91977 0.08023 1.00000
Pr3 Pr 0.33023 0.33023 0.16977 1.00000
Pr4 Pr 0.75180 0.75180 0.24820 1.00000
Pr5 Pr 0.24820 0.24820 0.75180 1.00000
Pr6 Pr 0.16977 0.16977 0.33023 1.00000
Pr7 Pr 0.08023 0.08023 0.91977 1.00000
Pr8 Pr 0.00180 0.00180 0.49820 1.00000
Y1 Y 0.41743 0.41743 0.58257 1.00000
Y2 Y 0.83257 0.83257 0.66743 1.00000
Y3 Y 0.66743 0.66743 0.83257 1.00000
Y4 Y 0.58257 0.58257 0.41743 1.00000
Se1 Se 0.16311 0.66484 0.34796 1.00000
Se2 Se 0.66484 0.16311 0.82408 1.00000
Se3 Se 0.08689 0.58516 0.90204 1.00000
Se4 Se 0.58516 0.08689 0.42592 1.00000
Se5 Se 0.98602 0.51398 0.51398 1.00000
Se6 Se 0.51398 0.98602 0.98602 1.00000
Se7 Se 0.42592 0.90204 0.58516 1.00000
Se8 Se 0.90204 0.42592 0.08689 1.00000
Se9 Se 0.82408 0.34796 0.66484 1.00000
Se10 Se 0.34796 0.82408 0.16311 1.00000
Se11 Se 0.26398 0.73602 0.73602 1.00000
Se12 Se 0.73602 0.26398 0.26398 1.00000
