Cs2RbAg2Br7
Alexandria ALEXAlex-ID: agm004591014 · 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
AB2C2D7_13_spg12
CsAgBr3 RbBr
2022-06-26 11:42:16.336778
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004591014).
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 agm004591014
data_agm004591014
_cell_length_a 5.50056
_cell_length_b 5.50056
_cell_length_c 14.76193
_cell_angle_alpha 79.25232
_cell_angle_beta 79.25232
_cell_angle_gamma 90.00331
_cell_volume 430.82657
_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 0.82067 0.82067 0.35816 1.00000
Cs2 Cs 0.17933 0.17933 0.64184 1.00000
Rb1 Rb 0.00000 0.00000 0.00000 1.00000
Ag1 Ag 0.59504 0.59504 0.80997 1.00000
Ag2 Ag 0.40496 0.40496 0.19003 1.00000
Br1 Br 0.50000 0.50000 0.00000 1.00000
Br2 Br 0.30920 0.30920 0.38106 1.00000
Br3 Br 0.69080 0.69080 0.61894 1.00000
Br4 Br 0.91069 0.41064 0.17855 1.00000
Br5 Br 0.41064 0.91069 0.17855 1.00000
Br6 Br 0.58936 0.08931 0.82145 1.00000
Br7 Br 0.08931 0.58936 0.82145 1.00000
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