U(H2O3)2
Alexandria ALEXAlex-ID: agm005254665 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_901_spg62
UO3 H2O O2
2024-10-19 02:53:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254665).
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 agm005254665
data_agm005254665
_cell_length_a 6.87027
_cell_length_b 8.45111
_cell_length_c 8.66334
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 503.00511
_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
U1 U 0.74219 0.64962 0.25000 1.00000
U2 U 0.75781 0.14962 0.25000 1.00000
U3 U 0.25781 0.35038 0.75000 1.00000
U4 U 0.24219 0.85038 0.75000 1.00000
H1 H 0.60697 0.63255 0.58872 1.00000
H2 H 0.89303 0.13255 0.91128 1.00000
H3 H 0.39303 0.36745 0.08872 1.00000
H4 H 0.10697 0.86745 0.41128 1.00000
H5 H 0.39303 0.36745 0.41128 1.00000
H6 H 0.10697 0.86745 0.08872 1.00000
H7 H 0.60697 0.63255 0.91128 1.00000
H8 H 0.89303 0.13255 0.58872 1.00000
H9 H 0.82908 0.69005 0.60483 1.00000
H10 H 0.67092 0.19005 0.89517 1.00000
H11 H 0.17092 0.30995 0.10483 1.00000
H12 H 0.32908 0.80995 0.39517 1.00000
H13 H 0.17092 0.30995 0.39517 1.00000
H14 H 0.32908 0.80995 0.10483 1.00000
H15 H 0.82908 0.69005 0.89517 1.00000
H16 H 0.67092 0.19005 0.60483 1.00000
O1 O 0.12161 0.10293 0.83381 1.00000
O2 O 0.37839 0.60293 0.66619 1.00000
O3 O 0.87839 0.89707 0.33381 1.00000
O4 O 0.62161 0.39707 0.16619 1.00000
O5 O 0.87839 0.89707 0.16619 1.00000
O6 O 0.62161 0.39707 0.33381 1.00000
O7 O 0.12161 0.10293 0.66619 1.00000
O8 O 0.37839 0.60293 0.83381 1.00000
O9 O 0.73064 0.65050 0.96891 1.00000
O10 O 0.76936 0.15050 0.53109 1.00000
O11 O 0.26936 0.34950 0.46891 1.00000
O12 O 0.23064 0.84950 0.03109 1.00000
O13 O 0.26936 0.34950 0.03109 1.00000
O14 O 0.23064 0.84950 0.46891 1.00000
O15 O 0.73064 0.65050 0.53109 1.00000
O16 O 0.76936 0.15050 0.96891 1.00000
O17 O 0.48912 0.72435 0.25000 1.00000
O18 O 0.01088 0.22435 0.25000 1.00000
O19 O 0.51088 0.27565 0.75000 1.00000
O20 O 0.98912 0.77565 0.75000 1.00000
O21 O 0.98973 0.57828 0.25000 1.00000
O22 O 0.51027 0.07828 0.25000 1.00000
O23 O 0.01027 0.42172 0.75000 1.00000
O24 O 0.48973 0.92172 0.75000 1.00000
