CaY6CoCl12
Alexandria ALEXAlex-ID: agm022305089 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6D12_1_spg148
YCoCl Y2Cl3 CaCl2 YCl3
2024-12-20 23:56:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022305089).
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 agm022305089
data_agm022305089
_cell_length_a 8.82920
_cell_length_b 8.82920
_cell_length_c 8.82920
_cell_angle_alpha 106.52979
_cell_angle_beta 106.52979
_cell_angle_gamma 106.52979
_cell_volume 580.40036
_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
Ca1 Ca 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.98011 0.68666 0.89176 1.00000
Y2 Y 0.10824 0.01989 0.31334 1.00000
Y3 Y 0.01989 0.31334 0.10824 1.00000
Y4 Y 0.31334 0.10824 0.01989 1.00000
Y5 Y 0.68666 0.89176 0.98011 1.00000
Y6 Y 0.89176 0.98011 0.68666 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.45286 0.15971 0.36909 1.00000
Cl2 Cl 0.21243 0.07067 0.67608 1.00000
Cl3 Cl 0.07067 0.67608 0.21243 1.00000
Cl4 Cl 0.67608 0.21243 0.07067 1.00000
Cl5 Cl 0.84029 0.63091 0.54714 1.00000
Cl6 Cl 0.36909 0.45286 0.15971 1.00000
Cl7 Cl 0.32392 0.78757 0.92933 1.00000
Cl8 Cl 0.92933 0.32392 0.78757 1.00000
Cl9 Cl 0.78757 0.92933 0.32392 1.00000
Cl10 Cl 0.63091 0.54714 0.84029 1.00000
Cl11 Cl 0.54714 0.84029 0.63091 1.00000
Cl12 Cl 0.15971 0.36909 0.45286 1.00000
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