Co2HgCl8
Alexandria ALEXAlex-ID: agm005962735 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_13_spg15
CoCl3 HgCl2
2023-10-10 14:13:09.587697
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005962735).
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 agm005962735
data_agm005962735
_cell_length_a 8.62261
_cell_length_b 9.99213
_cell_length_c 10.39324
_cell_angle_alpha 73.65280
_cell_angle_beta 65.49213
_cell_angle_gamma 64.43912
_cell_volume 729.28977
_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 0.83819 0.86481 0.95243 1.00000
Co2 Co 0.34457 0.36481 0.45243 1.00000
Co3 Co 0.65543 0.63519 0.54757 1.00000
Co4 Co 0.16181 0.13519 0.04757 1.00000
Hg1 Hg 0.98976 0.75000 0.25000 1.00000
Hg2 Hg 0.01024 0.25000 0.75000 1.00000
Cl1 Cl 0.38220 0.76713 0.55979 1.00000
Cl2 Cl 0.13376 0.96119 0.22813 1.00000
Cl3 Cl 0.70174 0.95809 0.15633 1.00000
Cl4 Cl 0.19426 0.21909 0.47788 1.00000
Cl5 Cl 0.29826 0.04191 0.84367 1.00000
Cl6 Cl 0.89123 0.28091 0.02212 1.00000
Cl7 Cl 0.80574 0.78091 0.52212 1.00000
Cl8 Cl 0.18384 0.45809 0.65633 1.00000
Cl9 Cl 0.10877 0.71909 0.97788 1.00000
Cl10 Cl 0.70912 0.73287 0.94021 1.00000
Cl11 Cl 0.67692 0.46119 0.72813 1.00000
Cl12 Cl 0.32308 0.53881 0.27187 1.00000
Cl13 Cl 0.29088 0.26713 0.05979 1.00000
Cl14 Cl 0.81616 0.54191 0.34367 1.00000
Cl15 Cl 0.61780 0.23287 0.44021 1.00000
Cl16 Cl 0.86624 0.03881 0.77187 1.00000
