CoC(N3Cl)2
Alexandria ALEXAlex-ID: agm005248069 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2115_spg63
CoCl2 N2 C
2023-05-08 06:31:58.955395
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248069).
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 agm005248069
data_agm005248069
_cell_length_a 5.88839
_cell_length_b 5.88839
_cell_length_c 13.45875
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 93.39938
_cell_volume 465.83692
_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
Co1 Co 0.23286 0.76714 0.25000 1.00000
Co2 Co 0.76714 0.23286 0.75000 1.00000
C1 C 0.50306 0.49694 0.25000 1.00000
C2 C 0.49694 0.50306 0.75000 1.00000
N1 N 0.00513 0.99487 0.25000 1.00000
N2 N 0.99487 0.00513 0.75000 1.00000
N3 N 0.65123 0.34877 0.25000 1.00000
N4 N 0.34877 0.65123 0.75000 1.00000
N5 N 0.26113 0.47795 0.25000 1.00000
N6 N 0.47795 0.26113 0.75000 1.00000
N7 N 0.73887 0.52205 0.75000 1.00000
N8 N 0.52205 0.73887 0.25000 1.00000
N9 N 0.02899 0.97101 0.33853 1.00000
N10 N 0.97101 0.02899 0.66147 1.00000
N11 N 0.02899 0.97101 0.16147 1.00000
N12 N 0.97101 0.02899 0.83853 1.00000
Cl1 Cl 0.62325 0.62325 0.50000 1.00000
Cl2 Cl 0.62325 0.62325 0.00000 1.00000
Cl3 Cl 0.37675 0.37675 0.50000 1.00000
Cl4 Cl 0.37675 0.37675 0.00000 1.00000
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