CuH12N2(Cl2O)2
Alexandria ALEXAlex-ID: agm005267591 · 空间群: P4_2/mnm (#136)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4E12_40_spg136
CuH4NCl3 H4NCl H2O
2023-06-10 02:41:51.302465
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005267591).
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 agm005267591
data_agm005267591
_cell_length_a 7.66635
_cell_length_b 7.66635
_cell_length_c 7.93701
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 466.48116
_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 0.50000 0.50000 0.50000 1.00000
Cu2 Cu 0.00000 0.00000 0.00000 1.00000
H1 H 0.42514 0.57486 0.17973 1.00000
H2 H 0.57486 0.42514 0.17973 1.00000
H3 H 0.07486 0.07486 0.67973 1.00000
H4 H 0.92514 0.92514 0.67973 1.00000
H5 H 0.57486 0.42514 0.82027 1.00000
H6 H 0.42514 0.57486 0.82027 1.00000
H7 H 0.92514 0.92514 0.32027 1.00000
H8 H 0.07486 0.07486 0.32027 1.00000
H9 H 0.08571 0.57004 0.32481 1.00000
H10 H 0.91429 0.42996 0.32481 1.00000
H11 H 0.41429 0.07004 0.82481 1.00000
H12 H 0.58571 0.92996 0.82481 1.00000
H13 H 0.91429 0.42996 0.67519 1.00000
H14 H 0.08571 0.57004 0.67519 1.00000
H15 H 0.58571 0.92996 0.17519 1.00000
H16 H 0.41429 0.07004 0.17519 1.00000
H17 H 0.57004 0.08571 0.32481 1.00000
H18 H 0.42996 0.91429 0.32481 1.00000
H19 H 0.07004 0.41429 0.82481 1.00000
H20 H 0.92996 0.58571 0.82481 1.00000
H21 H 0.42996 0.91429 0.67519 1.00000
H22 H 0.57004 0.08571 0.67519 1.00000
H23 H 0.92996 0.58571 0.17519 1.00000
H24 H 0.07004 0.41429 0.17519 1.00000
N1 N 0.00000 0.50000 0.25000 1.00000
N2 N 0.50000 0.00000 0.75000 1.00000
N3 N 0.00000 0.50000 0.75000 1.00000
N4 N 0.50000 0.00000 0.25000 1.00000
Cl1 Cl 0.28813 0.71187 0.50000 1.00000
Cl2 Cl 0.71187 0.28813 0.50000 1.00000
Cl3 Cl 0.21187 0.21187 0.00000 1.00000
Cl4 Cl 0.78813 0.78813 0.00000 1.00000
Cl5 Cl 0.28869 0.71131 0.00000 1.00000
Cl6 Cl 0.71131 0.28869 0.00000 1.00000
Cl7 Cl 0.21131 0.21131 0.50000 1.00000
Cl8 Cl 0.78869 0.78869 0.50000 1.00000
O1 O 0.50000 0.50000 0.25366 1.00000
O2 O 0.00000 0.00000 0.75366 1.00000
O3 O 0.50000 0.50000 0.74634 1.00000
O4 O 0.00000 0.00000 0.24634 1.00000
