BrOF
Alexandria ALEXAlex-ID: agm005602592 · 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
ABC_11059_spg12
Br2O BrO2F3
2023-06-18 05:09:48.096483
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602592).
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 agm005602592
data_agm005602592
_cell_length_a 6.96915
_cell_length_b 4.90333
_cell_length_c 7.90806
_cell_angle_alpha 58.84645
_cell_angle_beta 64.10271
_cell_angle_gamma 44.73310
_cell_volume 161.68427
_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
Br1 Br 0.82050 0.34204 0.01698 1.00000
Br2 Br 0.17950 0.65796 0.98302 1.00000
O1 O 0.90960 0.65220 0.52756 1.00000
O2 O 0.09040 0.34780 0.47244 1.00000
F1 F 0.59088 0.61495 0.20438 1.00000
F2 F 0.40912 0.38505 0.79562 1.00000
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