Mg(CoCl3)2
Alexandria ALEXAlex-ID: agm005677464 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_693_spg12
CoCl2 MgCl2
2023-07-08 16:14:55.196536
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677464).
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
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# CIF generated by HEAS from Alexandria entry agm005677464
data_agm005677464
_cell_length_a 3.72501
_cell_length_b 6.35859
_cell_length_c 10.39389
_cell_angle_alpha 96.65833
_cell_angle_beta 90.00003
_cell_angle_gamma 107.03237
_cell_volume 233.65274
_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
Mg1 Mg 0.00000 0.00000 0.50000 1.00000
Co1 Co 0.29191 0.58381 0.75877 1.00000
Co2 Co 0.70809 0.41619 0.24123 1.00000
Cl1 Cl 0.10768 0.21535 0.71849 1.00000
Cl2 Cl 0.15240 0.30481 0.12653 1.00000
Cl3 Cl 0.84760 0.69519 0.87347 1.00000
Cl4 Cl 0.37659 0.75319 0.57039 1.00000
Cl5 Cl 0.62341 0.24681 0.42961 1.00000
Cl6 Cl 0.89232 0.78465 0.28151 1.00000
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