BH11C4BrNF4
Alexandria ALEXAlex-ID: agm005227618 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4E4F11_0_spg11
H4C BH4NF4 HBr C
2023-05-30 02:51:10.893192
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227618).
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 agm005227618
data_agm005227618
_cell_length_a 7.87387
_cell_length_b 6.10007
_cell_length_c 9.68932
_cell_angle_alpha 76.10388
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 451.76855
_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 0.75000 0.93304 0.77279 1.00000
B2 B 0.25000 0.06696 0.22721 1.00000
H1 H 0.25000 0.64071 0.95966 1.00000
H2 H 0.01838 0.50623 0.21112 1.00000
H3 H 0.13528 0.81681 0.81367 1.00000
H4 H 0.08765 0.25435 0.75176 1.00000
H5 H 0.75000 0.35929 0.04034 1.00000
H6 H 0.89728 0.69251 0.07397 1.00000
H7 H 0.48162 0.50623 0.21112 1.00000
H8 H 0.13487 0.73845 0.58749 1.00000
H9 H 0.58765 0.74565 0.24824 1.00000
H10 H 0.91235 0.74565 0.24824 1.00000
H11 H 0.86513 0.26155 0.41251 1.00000
H12 H 0.39728 0.30749 0.92603 1.00000
H13 H 0.51838 0.49377 0.78888 1.00000
H14 H 0.63528 0.18319 0.18633 1.00000
H15 H 0.86472 0.18319 0.18633 1.00000
H16 H 0.10272 0.30749 0.92603 1.00000
H17 H 0.36472 0.81681 0.81367 1.00000
H18 H 0.63487 0.26155 0.41251 1.00000
H19 H 0.36513 0.73845 0.58749 1.00000
H20 H 0.98162 0.49377 0.78888 1.00000
H21 H 0.60272 0.69251 0.07397 1.00000
H22 H 0.41235 0.25435 0.75176 1.00000
C1 C 0.59340 0.61557 0.18796 1.00000
C2 C 0.25000 0.71562 0.84511 1.00000
C3 C 0.25000 0.63613 0.61255 1.00000
C4 C 0.09340 0.38443 0.81204 1.00000
C5 C 0.75000 0.28438 0.15489 1.00000
C6 C 0.90660 0.61557 0.18796 1.00000
C7 C 0.40660 0.38443 0.81204 1.00000
C8 C 0.75000 0.36387 0.38745 1.00000
Br1 Br 0.25000 0.41979 0.49508 1.00000
Br2 Br 0.75000 0.58021 0.50492 1.00000
N1 N 0.75000 0.47416 0.23024 1.00000
N2 N 0.25000 0.52584 0.76976 1.00000
F1 F 0.75000 0.07372 0.86906 1.00000
F2 F 0.60255 0.97212 0.68580 1.00000
F3 F 0.75000 0.70183 0.85142 1.00000
F4 F 0.25000 0.29817 0.14858 1.00000
F5 F 0.25000 0.92628 0.13094 1.00000
F6 F 0.39745 0.02788 0.31420 1.00000
F7 F 0.10255 0.02788 0.31420 1.00000
F8 F 0.89745 0.97212 0.68580 1.00000
