Cs5Rb11
Alexandria ALEXAlex-ID: agm008564004 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A5B11_111_spg139
Rb Cs
2025-01-19 05:30:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008564004).
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
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# CIF generated by HEAS from Alexandria entry agm008564004
data_agm008564004
_cell_length_a 11.08361
_cell_length_b 11.03408
_cell_length_c 14.84108
_cell_angle_alpha 111.87958
_cell_angle_beta 111.86429
_cell_angle_gamma 90.11950
_cell_volume 1542.08331
_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 0.24563 0.24565 0.49131 1.00000
Cs2 Cs 0.75437 0.75435 0.50869 1.00000
Cs3 Cs 0.24973 0.75037 0.50006 1.00000
Cs4 Cs 0.75027 0.24963 0.49994 1.00000
Cs5 Cs 0.00000 0.00000 0.00000 1.00000
Rb1 Rb 0.37451 0.37459 0.23757 1.00000
Rb2 Rb 0.86313 0.86303 0.23802 1.00000
Rb3 Rb 0.13674 0.62547 0.76230 1.00000
Rb4 Rb 0.62553 0.13683 0.76226 1.00000
Rb5 Rb 0.62549 0.62541 0.76243 1.00000
Rb6 Rb 0.13687 0.13697 0.76198 1.00000
Rb7 Rb 0.86326 0.37453 0.23770 1.00000
Rb8 Rb 0.37447 0.86317 0.23774 1.00000
Rb9 Rb 0.50000 0.50000 0.00000 1.00000
Rb10 Rb 0.00000 0.50000 0.00000 1.00000
Rb11 Rb 0.50000 0.00000 0.00000 1.00000
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