YPuIr
Alexandria ALEXAlex-ID: agm005677402 · Space group: P-62m (#189)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7266_spg189
Pu5Ir3 Y5Ir3 Pu
2023-06-18 15:47:16.867856
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677402).
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 agm005677402
data_agm005677402
_cell_length_a 7.19878
_cell_length_b 8.61174
_cell_length_c 8.61174
_cell_angle_alpha 66.56971
_cell_angle_beta 65.29393
_cell_angle_gamma 65.29395
_cell_volume 424.23158
_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 0.17263 0.04039 0.54039 1.00000
Y2 Y 0.75342 0.95961 0.45961 1.00000
Y3 Y 0.33389 0.75001 0.25001 1.00000
Y4 Y 0.33390 0.24999 0.74999 1.00000
Y5 Y 0.75343 0.45958 0.95958 1.00000
Y6 Y 0.17259 0.54042 0.04042 1.00000
Pu1 Pu 0.00299 1.00000 0.00000 1.00000
Pu2 Pu 0.00298 0.50000 0.50000 1.00000
Pu3 Pu 0.75301 0.37524 0.37519 1.00000
Pu4 Pu 0.50344 0.62476 0.62481 1.00000
Pu5 Pu 0.50344 0.12481 0.12476 1.00000
Pu6 Pu 0.75301 0.87519 0.87524 1.00000
Ir1 Ir 0.75404 0.24995 0.74995 1.00000
Ir2 Ir 0.75394 0.75005 0.25005 1.00000
Ir3 Ir 0.08646 0.16677 0.16676 1.00000
Ir4 Ir 0.41998 0.83323 0.83324 1.00000
Ir5 Ir 0.41998 0.33324 0.33323 1.00000
Ir6 Ir 0.08646 0.66676 0.66677 1.00000
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