UCuBiO5
Alexandria ALEXAlex-ID: agm005064892 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD5_28_spg15
UO3 CuO U(BiO3)2 Cu
2022-07-12 23:48:29.175815
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005064892).
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 agm005064892
data_agm005064892
_cell_length_a 5.99417
_cell_length_b 5.99417
_cell_length_c 8.15213
_cell_angle_alpha 106.98922
_cell_angle_beta 106.98922
_cell_angle_gamma 106.30901
_cell_volume 245.49026
_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 0.00000 0.00000 0.50000 1.00000
U2 U 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.72642 0.27358 0.25000 1.00000
Cu2 Cu 0.27358 0.72642 0.75000 1.00000
Bi1 Bi 0.31317 0.68683 0.25000 1.00000
Bi2 Bi 0.68683 0.31317 0.75000 1.00000
O1 O 0.07937 0.92063 0.25000 1.00000
O2 O 0.92063 0.07937 0.75000 1.00000
O3 O 0.88460 0.32611 0.08216 1.00000
O4 O 0.11540 0.67389 0.91784 1.00000
O5 O 0.67389 0.11540 0.41784 1.00000
O6 O 0.32611 0.88460 0.58216 1.00000
O7 O 0.74559 0.65672 0.39313 1.00000
O8 O 0.25441 0.34328 0.60687 1.00000
O9 O 0.34328 0.25441 0.10687 1.00000
O10 O 0.65672 0.74559 0.89313 1.00000
获取直接链接