ThU8O18
Alexandria ALEXAlex-ID: agm005281570 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB8C18_3_spg2
UO2 ThO2
2023-05-11 06:49:55.932894
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005281570).
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 agm005281570
data_agm005281570
_cell_length_a 6.66872
_cell_length_b 6.66991
_cell_length_c 8.61080
_cell_angle_alpha 82.58137
_cell_angle_beta 75.03753
_cell_angle_gamma 80.41050
_cell_volume 363.35607
_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
Th1 Th 0.00000 0.00000 0.50000 1.00000
U1 U 0.33442 0.66544 0.16551 1.00000
U2 U 0.77561 0.55629 0.38811 1.00000
U3 U 0.11133 0.22360 0.05292 1.00000
U4 U 0.66558 0.33456 0.83449 1.00000
U5 U 0.22439 0.44371 0.61189 1.00000
U6 U 0.55610 0.11254 0.27530 1.00000
U7 U 0.88867 0.77640 0.94708 1.00000
U8 U 0.44390 0.88746 0.72470 1.00000
O1 O 0.58263 0.66556 0.91697 1.00000
O2 O 0.02870 0.55614 0.13746 1.00000
O3 O 0.41737 0.33444 0.08303 1.00000
O4 O 0.08546 0.66161 0.41452 1.00000
O5 O 0.80526 0.11065 0.02797 1.00000
O6 O 0.47292 0.44580 0.36049 1.00000
O7 O 0.85882 0.22633 0.30207 1.00000
O8 O 0.52708 0.55420 0.63951 1.00000
O9 O 0.25492 0.00069 0.24543 1.00000
O10 O 0.91454 0.33839 0.58548 1.00000
O11 O 0.19474 0.88935 0.97203 1.00000
O12 O 0.74508 0.99931 0.75457 1.00000
O13 O 0.68978 0.88597 0.47141 1.00000
O14 O 0.35987 0.22330 0.80687 1.00000
O15 O 0.64013 0.77670 0.19313 1.00000
O16 O 0.31022 0.11403 0.52859 1.00000
O17 O 0.97130 0.44386 0.86254 1.00000
O18 O 0.14118 0.77367 0.69793 1.00000
