Ag5(BrCl2)2
Alexandria ALEXAlex-ID: agm005656935 · 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
A2B4C5_333_spg166
Ag3(BrCl)2 AgCl
2023-06-21 11:31:51.705805
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656935).
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 agm005656935
data_agm005656935
_cell_length_a 4.16230
_cell_length_b 4.16230
_cell_length_c 19.34054
_cell_angle_alpha 83.82271
_cell_angle_beta 83.82273
_cell_angle_gamma 59.99999
_cell_volume 287.93069
_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
Ag1 Ag 0.22605 0.22605 0.32184 1.00000
Ag2 Ag 0.37432 0.37432 0.87705 1.00000
Ag3 Ag 0.50000 0.50000 0.50000 1.00000
Ag4 Ag 0.62568 0.62568 0.12295 1.00000
Ag5 Ag 0.77395 0.77395 0.67816 1.00000
Br1 Br 0.86086 0.86086 0.41742 1.00000
Br2 Br 0.13914 0.13914 0.58258 1.00000
Cl1 Cl 0.30511 0.30511 0.08467 1.00000
Cl2 Cl 0.42082 0.42082 0.73754 1.00000
Cl3 Cl 0.57918 0.57918 0.26246 1.00000
Cl4 Cl 0.69489 0.69489 0.91533 1.00000
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