KCeCl6
Alexandria ALEXAlex-ID: agm005809933 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_714_spg12
K2CeCl6 CeCl4 KCl7
2023-07-24 18:51:02.688881
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809933).
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 agm005809933
data_agm005809933
_cell_length_a 8.30728
_cell_length_b 6.18805
_cell_length_c 6.18805
_cell_angle_alpha 76.83014
_cell_angle_beta 99.33957
_cell_angle_gamma 80.66043
_cell_volume 298.98437
_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 0.50000 0.02077 0.02077 1.00000
Ce1 Ce 1.00000 0.02072 0.02072 1.00000
Cl1 Cl 0.85819 0.74858 0.29296 1.00000
Cl2 Cl 0.14181 0.29296 0.74858 1.00000
Cl3 Cl 0.23202 0.03395 0.36029 1.00000
Cl4 Cl 0.23206 0.68112 0.00761 1.00000
Cl5 Cl 0.76794 0.00761 0.68112 1.00000
Cl6 Cl 0.76798 0.36029 0.03395 1.00000
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