BrF
Alexandria ALEXAlex-ID: agm004445274 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_2749_spg70
BrF3 Br
2022-05-30 05:11:03.395370
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004445274).
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 agm004445274
data_agm004445274
_cell_length_a 7.04416
_cell_length_b 13.41887
_cell_length_c 10.35225
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 978.54240
_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 0.00000 0.25067 0.00000 1.00000
Br2 Br 0.00000 0.74933 0.00000 1.00000
Br3 Br 0.25000 0.49933 0.25000 1.00000
Br4 Br 0.25000 0.00067 0.25000 1.00000
Br5 Br 0.00000 0.75067 0.50000 1.00000
Br6 Br 0.00000 0.24933 0.50000 1.00000
Br7 Br 0.25000 0.99933 0.75000 1.00000
Br8 Br 0.25000 0.50067 0.75000 1.00000
Br9 Br 0.50000 0.25067 0.50000 1.00000
Br10 Br 0.50000 0.74933 0.50000 1.00000
Br11 Br 0.75000 0.49933 0.75000 1.00000
Br12 Br 0.75000 0.00067 0.75000 1.00000
Br13 Br 0.50000 0.75067 0.00000 1.00000
Br14 Br 0.50000 0.24933 0.00000 1.00000
Br15 Br 0.75000 0.99933 0.25000 1.00000
Br16 Br 0.75000 0.50067 0.25000 1.00000
F1 F 0.00000 0.00000 0.84646 1.00000
F2 F 0.00000 0.00000 0.15354 1.00000
F3 F 0.25000 0.75000 0.40354 1.00000
F4 F 0.25000 0.75000 0.09646 1.00000
F5 F 0.00000 0.50000 0.34646 1.00000
F6 F 0.00000 0.50000 0.65354 1.00000
F7 F 0.25000 0.25000 0.90354 1.00000
F8 F 0.25000 0.25000 0.59646 1.00000
F9 F 0.50000 0.00000 0.34646 1.00000
F10 F 0.50000 0.00000 0.65354 1.00000
F11 F 0.75000 0.75000 0.90354 1.00000
F12 F 0.75000 0.75000 0.59646 1.00000
F13 F 0.50000 0.50000 0.84646 1.00000
F14 F 0.50000 0.50000 0.15354 1.00000
F15 F 0.75000 0.25000 0.40354 1.00000
F16 F 0.75000 0.25000 0.09646 1.00000
