CdHCl2
Alexandria ALEXAlex-ID: agm005653603 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_792_spg166
Cd(HCl)2 CdCl2
2023-07-10 01:51:16.759460
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653603).
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 agm005653603
data_agm005653603
_cell_length_a 3.90449
_cell_length_b 6.76369
_cell_length_c 8.05828
_cell_angle_alpha 106.59257
_cell_angle_beta 89.99441
_cell_angle_gamma 90.00048
_cell_volume 203.94768
_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 0.27766 0.84292 0.55157 1.00000
Cd2 Cd 0.77768 0.34298 0.55169 1.00000
H1 H 0.77698 0.83938 0.05115 1.00000
H2 H 0.27846 0.34701 0.05251 1.00000
Cl1 Cl 0.77771 0.61286 0.36509 1.00000
Cl2 Cl 0.27771 0.11299 0.36517 1.00000
Cl3 Cl 0.27764 0.57304 0.73814 1.00000
Cl4 Cl 0.77764 0.07293 0.73809 1.00000
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