H(BrF4)2
Alexandria ALEXAlex-ID: agm005995059 · 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
AB2C8_1052_spg12
BrF3 BrF5 HF
2023-07-10 13:00:09.195588
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995059).
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 agm005995059
data_agm005995059
_cell_length_a 5.55283
_cell_length_b 5.67927
_cell_length_c 7.40735
_cell_angle_alpha 130.69944
_cell_angle_beta 90.38801
_cell_angle_gamma 85.14629
_cell_volume 176.10293
_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
H1 H 1.00000 0.00000 1.00000 1.00000
Br1 Br 0.23730 0.37399 0.68600 1.00000
Br2 Br 0.76270 0.62601 0.31398 1.00000
F1 F 0.25954 0.94809 0.47234 1.00000
F2 F 0.74046 0.05191 0.52763 1.00000
F3 F 0.75283 0.63288 0.06643 1.00000
F4 F 0.24777 0.36999 0.43297 1.00000
F5 F 0.19084 0.86385 0.93187 1.00000
F6 F 0.24717 0.36711 0.93355 1.00000
F7 F 0.75223 0.63002 0.56701 1.00000
F8 F 0.80915 0.13615 0.06813 1.00000
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