Cs3(KRb)2
Alexandria ALEXAlex-ID: agm024087854 · 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
A2B2C3_21_spg12
Cs6K7 Cs Rb
2025-01-21 00:42:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024087854).
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}
}
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# CIF generated by HEAS from Alexandria entry agm024087854
data_agm024087854
_cell_length_a 8.09241
_cell_length_b 8.09241
_cell_length_c 12.48155
_cell_angle_alpha 71.09970
_cell_angle_beta 108.90030
_cell_angle_gamma 120.04672
_cell_volume 656.20794
_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
Cs1 Cs 0.00000 0.00000 0.00000 1.00000
Cs2 Cs 0.14281 0.85719 0.42869 1.00000
Cs3 Cs 0.85719 0.14281 0.57131 1.00000
K1 K 0.57092 0.42908 0.71355 1.00000
K2 K 0.42908 0.57092 0.28645 1.00000
Rb1 Rb 0.71326 0.28674 0.13923 1.00000
Rb2 Rb 0.28674 0.71326 0.86077 1.00000
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