KUClO3
Alexandria ALEXAlex-ID: agm005290780 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_839_spg11
UO3 KCl
2023-05-05 07:25:51.685842
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290780).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005290780
data_agm005290780
_cell_length_a 4.11117
_cell_length_b 7.13225
_cell_length_c 9.27010
_cell_angle_alpha 71.60625
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 257.92993
_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
K1 K 0.75000 0.13476 0.22346 1.00000
K2 K 0.25000 0.86524 0.77654 1.00000
U1 U 0.75000 0.40175 0.67561 1.00000
U2 U 0.25000 0.59825 0.32439 1.00000
Cl1 Cl 0.75000 0.73956 0.08011 1.00000
Cl2 Cl 0.25000 0.26044 0.91989 1.00000
O1 O 0.75000 0.54477 0.41608 1.00000
O2 O 0.25000 0.45523 0.58392 1.00000
O3 O 0.75000 0.14726 0.66452 1.00000
O4 O 0.25000 0.85274 0.33548 1.00000
O5 O 0.75000 0.64279 0.71075 1.00000
O6 O 0.25000 0.35721 0.28925 1.00000
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