H2BrF6
Alexandria ALEXAlex-ID: agm005759014 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2435_spg14
BrF3 BrF5 HF
2023-07-07 10:21:42.242574
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759014).
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 agm005759014
data_agm005759014
_cell_length_a 4.77248
_cell_length_b 18.18721
_cell_length_c 3.79062
_cell_angle_alpha 90.00003
_cell_angle_beta 90.00000
_cell_angle_gamma 61.18918
_cell_volume 288.29129
_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 0.77236 0.24803 0.83981 1.00000
H2 H 0.72764 0.25197 0.33981 1.00000
H3 H 0.27236 0.74803 0.66019 1.00000
H4 H 0.22764 0.75197 0.16019 1.00000
Br1 Br 0.50000 0.00000 0.50000 1.00000
Br2 Br 0.00000 0.50000 0.00000 1.00000
F1 F 0.08693 0.76424 0.93766 1.00000
F2 F 0.94321 0.43764 0.36215 1.00000
F3 F 0.06745 0.07610 0.48774 1.00000
F4 F 0.43255 0.42390 0.98774 1.00000
F5 F 0.55679 0.06236 0.86215 1.00000
F6 F 0.41307 0.73576 0.43766 1.00000
F7 F 0.91307 0.23576 0.06234 1.00000
F8 F 0.05679 0.56236 0.63785 1.00000
F9 F 0.93255 0.92390 0.51226 1.00000
F10 F 0.56745 0.57610 0.01226 1.00000
F11 F 0.44321 0.93764 0.13785 1.00000
F12 F 0.58693 0.26424 0.56234 1.00000
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