CuH2CBrN2
Alexandria ALEXAlex-ID: agm005265351 · 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
ABCD2E2_26_spg62
H7C3BrN6 CuBrN2 Cu H4BrN C
2023-05-11 08:32:12.120558
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005265351).
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 agm005265351
data_agm005265351
_cell_length_a 3.87090
_cell_length_b 8.66907
_cell_length_c 12.95137
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 434.61068
_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
Cu1 Cu 0.25000 0.11905 0.44506 1.00000
Cu2 Cu 0.25000 0.61905 0.05494 1.00000
Cu3 Cu 0.75000 0.88095 0.55494 1.00000
Cu4 Cu 0.75000 0.38095 0.94506 1.00000
H1 H 0.25000 0.62551 0.27740 1.00000
H2 H 0.25000 0.12551 0.22260 1.00000
H3 H 0.75000 0.37449 0.72260 1.00000
H4 H 0.75000 0.87449 0.77740 1.00000
H5 H 0.25000 0.69232 0.40520 1.00000
H6 H 0.25000 0.19232 0.09480 1.00000
H7 H 0.75000 0.30768 0.59480 1.00000
H8 H 0.75000 0.80768 0.90520 1.00000
C1 C 0.25000 0.45969 0.38660 1.00000
C2 C 0.25000 0.95969 0.11340 1.00000
C3 C 0.75000 0.54031 0.61340 1.00000
C4 C 0.75000 0.04031 0.88660 1.00000
Br1 Br 0.25000 0.03344 0.63046 1.00000
Br2 Br 0.25000 0.53344 0.86954 1.00000
Br3 Br 0.75000 0.96656 0.36954 1.00000
Br4 Br 0.75000 0.46656 0.13046 1.00000
N1 N 0.25000 0.33056 0.41426 1.00000
N2 N 0.25000 0.83056 0.08574 1.00000
N3 N 0.75000 0.66944 0.58574 1.00000
N4 N 0.75000 0.16944 0.91426 1.00000
N5 N 0.25000 0.60250 0.35458 1.00000
N6 N 0.25000 0.10250 0.14542 1.00000
N7 N 0.75000 0.39750 0.64542 1.00000
N8 N 0.75000 0.89750 0.85458 1.00000
