H6BrF12
Alexandria ALEXAlex-ID: agm007347671 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_337_spg148
BrF6 HF
2024-05-09 21:32:31.604054
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007347671).
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 agm007347671
data_agm007347671
_cell_length_a 7.50356
_cell_length_b 7.50356
_cell_length_c 7.50356
_cell_angle_alpha 60.20733
_cell_angle_beta 60.20733
_cell_angle_gamma 60.20733
_cell_volume 300.13811
_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 0.74363 0.22274 0.52183 1.00000
H2 H 0.77726 0.47817 0.25637 1.00000
H3 H 0.47817 0.25637 0.77726 1.00000
H4 H 0.25637 0.77726 0.47817 1.00000
H5 H 0.22274 0.52183 0.74363 1.00000
H6 H 0.52183 0.74363 0.22274 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
F1 F 0.64702 0.64484 0.13638 1.00000
F2 F 0.64484 0.13638 0.64702 1.00000
F3 F 0.13638 0.64702 0.64484 1.00000
F4 F 0.35298 0.35516 0.86362 1.00000
F5 F 0.35516 0.86362 0.35298 1.00000
F6 F 0.86362 0.35298 0.35516 1.00000
F7 F 0.71456 0.05458 0.06081 1.00000
F8 F 0.93919 0.28544 0.94542 1.00000
F9 F 0.94542 0.93919 0.28544 1.00000
F10 F 0.28544 0.94542 0.93919 1.00000
F11 F 0.06081 0.71456 0.05458 1.00000
F12 F 0.05458 0.06081 0.71456 1.00000
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