Cs6Rb12Ba
Alexandria ALEXAlex-ID: agm006114448 · 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
AB6C12_75_spg166
Cs Rb Ba
2023-08-26 13:54:04.998704
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006114448).
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 agm006114448
data_agm006114448
_cell_length_a 12.93319
_cell_length_b 12.93319
_cell_length_c 12.93319
_cell_angle_alpha 70.04583
_cell_angle_beta 70.04582
_cell_angle_gamma 70.04583
_cell_volume 1848.45114
_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 0.14895 0.14972 0.55004 1.00000
Cs2 Cs 0.85028 0.44996 0.85105 1.00000
Cs3 Cs 0.44996 0.85105 0.85028 1.00000
Cs4 Cs 0.85105 0.85028 0.44996 1.00000
Cs5 Cs 0.14972 0.55004 0.14895 1.00000
Cs6 Cs 0.55004 0.14895 0.14972 1.00000
Rb1 Rb 0.52377 0.20501 0.52469 1.00000
Rb2 Rb 0.20501 0.52469 0.52377 1.00000
Rb3 Rb 0.52469 0.52377 0.20501 1.00000
Rb4 Rb 0.47623 0.79499 0.47531 1.00000
Rb5 Rb 0.79499 0.47531 0.47623 1.00000
Rb6 Rb 0.47531 0.47623 0.79499 1.00000
Rb7 Rb 0.09283 0.75795 0.75619 1.00000
Rb8 Rb 0.24381 0.90717 0.24205 1.00000
Rb9 Rb 0.24205 0.24381 0.90717 1.00000
Rb10 Rb 0.90717 0.24205 0.24381 1.00000
Rb11 Rb 0.75619 0.09283 0.75795 1.00000
Rb12 Rb 0.75795 0.75619 0.09283 1.00000
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
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