Pu2H2O7
Alexandria ALEXAlex-ID: agm006341237 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_962_spg8
PuO3 H2O
2024-02-24 04:52:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006341237).
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 agm006341237
data_agm006341237
_cell_length_a 5.76312
_cell_length_b 5.74565
_cell_length_c 6.18458
_cell_angle_alpha 102.89733
_cell_angle_beta 97.69128
_cell_angle_gamma 112.54872
_cell_volume 178.80216
_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 0.25720 0.65671 0.01315 1.00000
Pu2 Pu 0.59030 0.26111 0.95165 1.00000
H1 H 0.74456 0.99822 0.55861 1.00000
H2 H 0.60940 0.14296 0.43800 1.00000
O1 O 0.28436 0.24984 0.79850 1.00000
O2 O 0.91547 0.31965 0.11381 1.00000
O3 O 0.55285 0.64187 0.16782 1.00000
O4 O 0.95355 0.65894 0.88056 1.00000
O5 O 0.72503 0.16287 0.58512 1.00000
O6 O 0.41089 0.06732 0.18689 1.00000
O7 O 0.45641 0.84051 0.80589 1.00000
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