Cd(GaCl2)6
Alexandria ALEXAlex-ID: agm006111225 · 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
AB6C12_185_spg148
GaCl2 Ga CdCl2
2023-08-25 16:35:23.829854
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111225).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006111225
data_agm006111225
_cell_length_a 11.21104
_cell_length_b 11.21074
_cell_length_c 11.21084
_cell_angle_alpha 117.07946
_cell_angle_beta 117.08248
_cell_angle_gamma 117.08153
_cell_volume 613.41979
_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
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.09176 0.27375 0.32725 1.00000
Ga2 Ga 0.72625 0.67275 0.90824 1.00000
Ga3 Ga 0.67275 0.90823 0.72625 1.00000
Ga4 Ga 0.90824 0.72625 0.67275 1.00000
Ga5 Ga 0.27375 0.32725 0.09176 1.00000
Ga6 Ga 0.32725 0.09177 0.27375 1.00000
Cl1 Cl 0.54262 0.30670 0.64822 1.00000
Cl2 Cl 0.30669 0.64823 0.54262 1.00000
Cl3 Cl 0.64822 0.54262 0.30670 1.00000
Cl4 Cl 0.45738 0.69330 0.35178 1.00000
Cl5 Cl 0.69331 0.35178 0.45738 1.00000
Cl6 Cl 0.35178 0.45738 0.69330 1.00000
Cl7 Cl 0.09844 0.19357 0.77822 1.00000
Cl8 Cl 0.22178 0.90156 0.80643 1.00000
Cl9 Cl 0.80643 0.22178 0.90156 1.00000
Cl10 Cl 0.90156 0.80643 0.22178 1.00000
Cl11 Cl 0.77822 0.09844 0.19357 1.00000
Cl12 Cl 0.19357 0.77822 0.09844 1.00000
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