U4C2Br5
Alexandria ALEXAlex-ID: agm002201801 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_83_spg12
UBr3 UCBr UBr
2023-03-24 18:10:41.344694
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201801).
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 agm002201801
data_agm002201801
_cell_length_a 3.68072
_cell_length_b 8.29520
_cell_length_c 9.07518
_cell_angle_alpha 97.94747
_cell_angle_beta 101.68689
_cell_angle_gamma 90.00248
_cell_volume 268.62362
_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
C1 C 0.54090 0.51059 0.08201 1.00000
C2 C 0.45910 0.48941 0.91799 1.00000
U1 U 0.99842 0.30961 0.99691 1.00000
U2 U 0.33209 0.44579 0.66345 1.00000
U3 U 0.00158 0.69039 0.00309 1.00000
U4 U 0.66791 0.55421 0.33655 1.00000
Br1 Br 0.16373 0.27287 0.32789 1.00000
Br2 Br 0.16355 0.82947 0.32780 1.00000
Br3 Br 0.83645 0.17053 0.67220 1.00000
Br4 Br 0.83627 0.72713 0.67211 1.00000
Br5 Br 0.50000 0.00000 0.00000 1.00000
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