Cs4Ag3Br10
Alexandria ALEXAlex-ID: agm008298830 · 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
A3B4C10_3_spg139
Cs3(AgBr3)2 CsAgBr3 CsBr3
2025-01-30 20:30:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008298830).
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 agm008298830
data_agm008298830
_cell_length_a 20.24644
_cell_length_b 20.24644
_cell_length_c 20.24644
_cell_angle_alpha 164.37851
_cell_angle_beta 164.37851
_cell_angle_gamma 22.16165
_cell_volume 601.70069
_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 0.56767 0.56767 0.00000 1.00000
Cs2 Cs 0.43233 0.43233 0.00000 1.00000
Cs3 Cs 0.30024 0.30024 0.00000 1.00000
Cs4 Cs 0.69976 0.69976 0.00000 1.00000
Ag1 Ag 0.13835 0.13835 0.00000 1.00000
Ag2 Ag 0.86165 0.86165 0.00000 1.00000
Ag3 Ag 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.63597 0.13597 0.50000 1.00000
Br2 Br 0.06909 0.06909 0.00000 1.00000
Br3 Br 0.13597 0.63597 0.50000 1.00000
Br4 Br 0.36403 0.86403 0.50000 1.00000
Br5 Br 0.86403 0.36403 0.50000 1.00000
Br6 Br 0.93091 0.93091 0.00000 1.00000
Br7 Br 0.20727 0.20727 0.00000 1.00000
Br8 Br 0.79273 0.79273 0.00000 1.00000
Br9 Br 0.50000 0.00000 0.50000 1.00000
Br10 Br 0.00000 0.50000 0.50000 1.00000
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