PuHg2O7
Alexandria ALEXAlex-ID: agm005843751 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_453_spg15
PuO3 HgO5 HgO
2023-07-27 14:08:58.387027
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005843751).
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 agm005843751
data_agm005843751
_cell_length_a 7.74086
_cell_length_b 6.44872
_cell_length_c 9.91499
_cell_angle_alpha 78.89464
_cell_angle_beta 67.05311
_cell_angle_gamma 53.06983
_cell_volume 363.74972
_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 0.88166 0.25010 0.74997 1.00000
Pu2 Pu 0.11834 0.74990 0.25003 1.00000
Hg1 Hg 0.62702 0.03404 0.59166 1.00000
Hg2 Hg 0.74795 0.53309 0.09157 1.00000
Hg3 Hg 0.25205 0.46691 0.90844 1.00000
Hg4 Hg 0.37298 0.96596 0.40834 1.00000
O1 O 0.71053 0.60500 0.76232 1.00000
O2 O 0.92251 0.10489 0.26233 1.00000
O3 O 0.25240 0.75605 0.04789 1.00000
O4 O 0.27580 0.18590 0.58575 1.00000
O5 O 0.57346 0.25064 0.74997 1.00000
O6 O 0.94300 0.25634 0.54791 1.00000
O7 O 0.04847 0.31354 0.91418 1.00000
O8 O 0.95153 0.68646 0.08583 1.00000
O9 O 0.05700 0.74365 0.45209 1.00000
O10 O 0.42653 0.74936 0.25003 1.00000
O11 O 0.72420 0.81411 0.41425 1.00000
O12 O 0.74760 0.24395 0.95210 1.00000
O13 O 0.07749 0.89511 0.73767 1.00000
O14 O 0.28947 0.39500 0.23768 1.00000
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