AcBrO3
Alexandria ALEXAlex-ID: agm005752443 · 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
ABC3_8503_spg2
AcO3 AcBrO BrO4
2023-07-05 05:53:24.201880
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752443).
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 agm005752443
data_agm005752443
_cell_length_a 3.90230
_cell_length_b 6.95477
_cell_length_c 7.05089
_cell_angle_alpha 74.08104
_cell_angle_beta 96.05978
_cell_angle_gamma 81.16148
_cell_volume 179.62446
_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
Ac1 Ac 0.41703 0.56587 0.70263 1.00000
Ac2 Ac 0.75835 0.82036 0.19517 1.00000
Br1 Br 0.20632 0.32997 0.23075 1.00000
Br2 Br 0.96905 0.05626 0.66704 1.00000
O1 O 0.00725 0.29891 0.70780 1.00000
O2 O 0.24096 0.87352 0.88103 1.00000
O3 O 0.34328 0.60836 0.33640 1.00000
O4 O 0.83209 0.77787 0.56139 1.00000
O5 O 0.93441 0.51271 0.01676 1.00000
O6 O 0.16812 0.08734 0.18998 1.00000
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