KZnCdCl5
Alexandria ALEXAlex-ID: agm005067366 · 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
ABCD5_28_spg15
ZnCl2 K2ZnCl4 CdCl2
2022-07-12 16:05:57.324409
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005067366).
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 agm005067366
data_agm005067366
_cell_length_a 7.39152
_cell_length_b 7.39152
_cell_length_c 9.41410
_cell_angle_alpha 103.57532
_cell_angle_beta 103.57532
_cell_angle_gamma 106.27437
_cell_volume 454.36388
_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
K1 K 0.34725 0.65275 0.25000 1.00000
K2 K 0.65275 0.34725 0.75000 1.00000
Zn1 Zn 0.68646 0.31354 0.25000 1.00000
Zn2 Zn 0.31354 0.68646 0.75000 1.00000
Cd1 Cd 0.00000 0.00000 0.50000 1.00000
Cd2 Cd 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.08314 0.91686 0.25000 1.00000
Cl2 Cl 0.91686 0.08314 0.75000 1.00000
Cl3 Cl 0.91059 0.32429 0.11720 1.00000
Cl4 Cl 0.08941 0.67571 0.88280 1.00000
Cl5 Cl 0.67571 0.08941 0.38280 1.00000
Cl6 Cl 0.32429 0.91059 0.61720 1.00000
Cl7 Cl 0.75092 0.61279 0.43396 1.00000
Cl8 Cl 0.24908 0.38721 0.56604 1.00000
Cl9 Cl 0.38721 0.24908 0.06604 1.00000
Cl10 Cl 0.61279 0.75092 0.93396 1.00000
获取直接链接