BNF4
Alexandria ALEXAlex-ID: agm005260158 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_3345_spg62
NF3 BNF3 BF3
2023-05-09 11:52:28.306326
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005260158).
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 agm005260158
data_agm005260158
_cell_length_a 5.78439
_cell_length_b 7.95664
_cell_length_c 7.63078
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 351.20162
_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
B1 B 0.25000 0.56998 0.17652 1.00000
B2 B 0.25000 0.06998 0.32348 1.00000
B3 B 0.75000 0.43002 0.82348 1.00000
B4 B 0.75000 0.93002 0.67652 1.00000
N1 N 0.25000 0.43076 0.72651 1.00000
N2 N 0.25000 0.93076 0.77349 1.00000
N3 N 0.75000 0.56924 0.27349 1.00000
N4 N 0.75000 0.06924 0.22651 1.00000
F1 F 0.25000 0.42461 0.08235 1.00000
F2 F 0.25000 0.92461 0.41765 1.00000
F3 F 0.75000 0.57539 0.91765 1.00000
F4 F 0.75000 0.07539 0.58235 1.00000
F5 F 0.25000 0.71485 0.08317 1.00000
F6 F 0.25000 0.21485 0.41683 1.00000
F7 F 0.75000 0.28515 0.91683 1.00000
F8 F 0.75000 0.78515 0.58317 1.00000
F9 F 0.05597 0.56861 0.30752 1.00000
F10 F 0.44403 0.06861 0.19248 1.00000
F11 F 0.55597 0.43139 0.69248 1.00000
F12 F 0.94403 0.93139 0.80752 1.00000
F13 F 0.94403 0.43139 0.69248 1.00000
F14 F 0.55597 0.93139 0.80752 1.00000
F15 F 0.44403 0.56861 0.30752 1.00000
F16 F 0.05597 0.06861 0.19248 1.00000
