U(BO3)2
Alexandria ALEXAlex-ID: agm005289397 · 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
AB2C6_1657_spg15
UO3 B2O3
2023-05-07 13:13:30.485820
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289397).
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 agm005289397
data_agm005289397
_cell_length_a 6.68041
_cell_length_b 6.68041
_cell_length_c 10.88834
_cell_angle_alpha 60.53093
_cell_angle_beta 60.53093
_cell_angle_gamma 36.88681
_cell_volume 249.38358
_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 0.73511 0.26489 0.75000 1.00000
U2 U 0.26489 0.73511 0.25000 1.00000
B1 B 0.87563 0.52105 0.25179 1.00000
B2 B 0.52105 0.87563 0.75179 1.00000
B3 B 0.12437 0.47895 0.74821 1.00000
B4 B 0.47895 0.12437 0.24821 1.00000
O1 O 0.64103 0.18302 0.94316 1.00000
O2 O 0.81698 0.35897 0.55684 1.00000
O3 O 0.11439 0.68479 0.75086 1.00000
O4 O 0.31521 0.88561 0.74914 1.00000
O5 O 0.88561 0.31521 0.24914 1.00000
O6 O 0.68479 0.11439 0.25086 1.00000
O7 O 0.85667 0.55327 0.75599 1.00000
O8 O 0.44673 0.14333 0.74401 1.00000
O9 O 0.14333 0.44673 0.24401 1.00000
O10 O 0.55327 0.85667 0.25599 1.00000
O11 O 0.18302 0.64103 0.44316 1.00000
O12 O 0.35897 0.81698 0.05684 1.00000
获取直接链接