Cs2PuIO6
Alexandria ALEXAlex-ID: agm004923928 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_448_spg107
CsPuO4 CsIO3 CsI
2022-07-30 09:21:56.750551
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004923928).
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
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# CIF generated by HEAS from Alexandria entry agm004923928
data_agm004923928
_cell_length_a 6.45274
_cell_length_b 6.43582
_cell_length_c 6.45052
_cell_angle_alpha 120.03905
_cell_angle_beta 119.95211
_cell_angle_gamma 89.79858
_cell_volume 189.77628
_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
Cs1 Cs 0.77371 0.25855 0.51583 1.00000
Cs2 Cs 0.26666 0.75630 0.51120 1.00000
Pu1 Pu 0.52583 0.50922 0.01720 1.00000
I1 I 0.05668 0.01986 0.03802 1.00000
O1 O 0.72508 0.72436 0.00128 1.00000
O2 O 0.72476 0.72404 0.44690 1.00000
O3 O 0.23324 0.22424 0.00982 1.00000
O4 O 0.72610 0.27715 0.00133 1.00000
O5 O 0.23308 0.22402 0.44665 1.00000
O6 O 0.23384 0.78619 0.00971 1.00000
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