Cs2RbCaBr5
Alexandria ALEXAlex-ID: agm005178063 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_208_spg71
Cs3Ca2Br7 Rb6CaBr8 Cs4CaBr6
2023-01-21 05:50:14.830913
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005178063).
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 agm005178063
data_agm005178063
_cell_length_a 5.62860
_cell_length_b 8.19123
_cell_length_c 9.99437
_cell_angle_alpha 114.19178
_cell_angle_beta 106.35504
_cell_angle_gamma 90.00000
_cell_volume 399.79580
_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 0.20724 0.20724 0.41449 1.00000
Cs2 Cs 0.79276 0.79276 0.58551 1.00000
Rb1 Rb 0.00000 0.50000 0.00000 1.00000
Ca1 Ca 0.50000 0.00000 0.00000 1.00000
Br1 Br 0.62040 0.87041 0.24080 1.00000
Br2 Br 0.37960 0.12959 0.75920 1.00000
Br3 Br 0.37960 0.62961 0.75920 1.00000
Br4 Br 0.62040 0.37039 0.24080 1.00000
Br5 Br 0.00000 0.00000 0.00000 1.00000
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