U3(HO5)2
Alexandria ALEXAlex-ID: agm005232276 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C10_53_spg2
UO3 H2O
2023-05-06 23:15:37.782160
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232276).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005232276
data_agm005232276
_cell_length_a 5.54076
_cell_length_b 5.92926
_cell_length_c 7.52688
_cell_angle_alpha 74.35435
_cell_angle_beta 72.27657
_cell_angle_gamma 73.16172
_cell_volume 220.93017
_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 0.98806 0.98965 0.00516 1.00000
U2 U 0.53694 0.42795 0.75661 1.00000
U3 U 0.43919 0.55137 0.25371 1.00000
H1 H 0.88162 0.30563 0.41156 1.00000
H2 H 0.09459 0.67421 0.59872 1.00000
O1 O 0.88342 0.06500 0.77588 1.00000
O2 O 0.09264 0.91421 0.23447 1.00000
O3 O 0.69046 0.32064 0.45492 1.00000
O4 O 0.28578 0.65886 0.55535 1.00000
O5 O 0.28995 0.67798 0.96229 1.00000
O6 O 0.68613 0.30127 0.04806 1.00000
O7 O 0.68244 0.75005 0.15118 1.00000
O8 O 0.29366 0.22931 0.85907 1.00000
O9 O 0.77473 0.61545 0.66748 1.00000
O10 O 0.20146 0.36380 0.34289 1.00000
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