Zn2Cl
Alexandria ALEXAlex-ID: agm005442877 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_2527_spg140
ZnCl2 Zn
2023-03-20 14:14:17.128536
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005442877).
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 agm005442877
data_agm005442877
_cell_length_a 5.88955
_cell_length_b 5.88955
_cell_length_c 5.88955
_cell_angle_alpha 128.87844
_cell_angle_beta 128.87844
_cell_angle_gamma 75.20625
_cell_volume 120.52312
_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
Zn1 Zn 0.82181 0.32181 0.14362 1.00000
Zn2 Zn 0.17819 0.67819 0.85638 1.00000
Zn3 Zn 0.32181 0.17819 0.50000 1.00000
Zn4 Zn 0.67819 0.82181 0.50000 1.00000
Cl1 Cl 0.75000 0.75000 0.00000 1.00000
Cl2 Cl 0.25000 0.25000 0.00000 1.00000
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