Cs3Rb2SnCl6
Alexandria ALEXAlex-ID: agm004635457 · 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
AB2C3D6_175_spg12
Cs4SnCl6 RbCl CsCl Sn
2022-06-27 01:23:22.040865
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635457).
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 agm004635457
data_agm004635457
_cell_length_a 8.77179
_cell_length_b 8.77179
_cell_length_c 8.00489
_cell_angle_alpha 99.76187
_cell_angle_beta 99.76187
_cell_angle_gamma 123.78450
_cell_volume 477.62130
_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 0.16200 0.83800 0.50000 1.00000
Cs2 Cs 0.83800 0.16200 0.50000 1.00000
Cs3 Cs 0.50000 0.50000 0.50000 1.00000
Rb1 Rb 0.33098 0.66902 0.00000 1.00000
Rb2 Rb 0.66902 0.33098 0.00000 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.92483 0.57819 0.76359 1.00000
Cl2 Cl 0.76169 0.76169 0.19946 1.00000
Cl3 Cl 0.07517 0.42181 0.23641 1.00000
Cl4 Cl 0.57819 0.92483 0.76359 1.00000
Cl5 Cl 0.23831 0.23831 0.80054 1.00000
Cl6 Cl 0.42181 0.07517 0.23641 1.00000
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