KRb2YCl6
Alexandria ALEXAlex-ID: agm002205035 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1_spg225
KRb2YCl6
2018-07-09 23:00:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002205035).
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 agm002205035
data_agm002205035
_cell_length_a 7.96540
_cell_length_b 7.96408
_cell_length_c 7.96409
_cell_angle_alpha 59.97641
_cell_angle_beta 59.98196
_cell_angle_gamma 59.98190
_cell_volume 357.08216
_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
Y1 Y 0.00000 1.00000 1.00000 1.00000
K1 K 0.50000 0.50000 0.50000 1.00000
Rb1 Rb 0.75009 0.74990 0.74990 1.00000
Rb2 Rb 0.24996 0.25005 0.25005 1.00000
Cl1 Cl 0.23414 0.23425 0.76574 1.00000
Cl2 Cl 0.23422 0.76580 0.76580 1.00000
Cl3 Cl 0.76585 0.23427 0.76575 1.00000
Cl4 Cl 0.76579 0.23420 0.23420 1.00000
Cl5 Cl 0.23414 0.76573 0.23425 1.00000
Cl6 Cl 0.76585 0.76575 0.23427 1.00000
