Cu2C4NCl3
Alexandria ALEXAlex-ID: agm006233307 · 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
AB2C3D4_127_spg62
Cu(NCl)2 Cu3Cl4 C
2024-06-24 13:44:36.817595
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006233307).
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 agm006233307
data_agm006233307
_cell_length_a 5.29475
_cell_length_b 13.02689
_cell_length_c 12.02739
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 829.57802
_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 0.51585 0.08355 0.13420 1.00000
Cu2 Cu 0.98415 0.41645 0.63420 1.00000
Cu3 Cu 0.01585 0.91645 0.86580 1.00000
Cu4 Cu 0.48415 0.58355 0.36580 1.00000
Cu5 Cu 0.48415 0.91645 0.86580 1.00000
Cu6 Cu 0.01585 0.58355 0.36580 1.00000
Cu7 Cu 0.98415 0.08355 0.13420 1.00000
Cu8 Cu 0.51585 0.41645 0.63420 1.00000
C1 C 0.25000 0.59428 0.23096 1.00000
C2 C 0.25000 0.90572 0.73096 1.00000
C3 C 0.75000 0.40572 0.76904 1.00000
C4 C 0.75000 0.09428 0.26904 1.00000
C5 C 0.25000 0.55939 0.11352 1.00000
C6 C 0.25000 0.94061 0.61352 1.00000
C7 C 0.75000 0.44061 0.88648 1.00000
C8 C 0.75000 0.05939 0.38648 1.00000
C9 C 0.11388 0.51071 0.02464 1.00000
C10 C 0.38612 0.98929 0.52464 1.00000
C11 C 0.61388 0.48929 0.97536 1.00000
C12 C 0.88612 0.01071 0.47536 1.00000
C13 C 0.88612 0.48929 0.97536 1.00000
C14 C 0.61388 0.01071 0.47536 1.00000
C15 C 0.38612 0.51071 0.02464 1.00000
C16 C 0.11388 0.98929 0.52464 1.00000
N1 N 0.25000 0.66951 0.16411 1.00000
N2 N 0.25000 0.83049 0.66411 1.00000
N3 N 0.75000 0.33049 0.83589 1.00000
N4 N 0.75000 0.16951 0.33589 1.00000
Cl1 Cl 0.25000 0.08894 0.97707 1.00000
Cl2 Cl 0.25000 0.41106 0.47707 1.00000
Cl3 Cl 0.75000 0.91106 0.02293 1.00000
Cl4 Cl 0.75000 0.58894 0.52293 1.00000
Cl5 Cl 0.75000 0.21663 0.07721 1.00000
Cl6 Cl 0.75000 0.28337 0.57721 1.00000
Cl7 Cl 0.25000 0.78337 0.92279 1.00000
Cl8 Cl 0.25000 0.71663 0.42279 1.00000
Cl9 Cl 0.25000 0.98072 0.22605 1.00000
Cl10 Cl 0.25000 0.51928 0.72605 1.00000
Cl11 Cl 0.75000 0.01928 0.77395 1.00000
Cl12 Cl 0.75000 0.48072 0.27395 1.00000
