Pu2IrO11
Alexandria ALEXAlex-ID: agm005729554 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C11_11_spg72
Pu3O11 PuO6 IrO3
2023-07-14 12:27:20.137256
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005729554).
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 agm005729554
data_agm005729554
_cell_length_a 7.80276
_cell_length_b 7.80276
_cell_length_c 7.80276
_cell_angle_alpha 113.12459
_cell_angle_beta 112.94078
_cell_angle_gamma 102.56157
_cell_volume 361.77489
_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
Pu1 Pu 0.67221 0.67195 0.34416 1.00000
Pu2 Pu 0.32779 0.32805 0.65584 1.00000
Pu3 Pu 0.17221 0.82805 0.00026 1.00000
Pu4 Pu 0.82779 0.17195 0.99974 1.00000
Ir1 Ir 0.75000 0.25000 0.50000 1.00000
Ir2 Ir 0.25000 0.75000 0.50000 1.00000
O1 O 0.70299 0.94883 0.36717 1.00000
O2 O 0.29701 0.05117 0.63283 1.00000
O3 O 0.58165 0.33581 0.63283 1.00000
O4 O 0.91835 0.55117 0.75416 1.00000
O5 O 0.41835 0.66419 0.36717 1.00000
O6 O 0.08165 0.44883 0.24584 1.00000
O7 O 0.79701 0.16419 0.24584 1.00000
O8 O 0.20299 0.83581 0.75416 1.00000
O9 O 0.50000 0.50000 0.00000 1.00000
O10 O 0.00000 0.00000 0.00000 1.00000
O11 O 0.81966 0.82066 0.64032 1.00000
O12 O 0.18034 0.17934 0.35968 1.00000
O13 O 0.31966 0.67934 0.99900 1.00000
O14 O 0.68034 0.32066 0.00100 1.00000
O15 O 0.94968 0.70314 0.36815 1.00000
O16 O 0.05032 0.29686 0.63185 1.00000
O17 O 0.33498 0.58153 0.63185 1.00000
O18 O 0.16502 0.79686 0.24654 1.00000
O19 O 0.66502 0.41847 0.36815 1.00000
O20 O 0.83498 0.20314 0.75346 1.00000
O21 O 0.55032 0.91847 0.75346 1.00000
O22 O 0.44968 0.08153 0.24654 1.00000
