Cs4SiBr8
Alexandria ALEXAlex-ID: agm097609078 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_213_spg2
SiBr4 CsBr
2025-06-18 21:54:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097609078).
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 agm097609078
data_agm097609078
_cell_length_a 5.47438
_cell_length_b 12.38406
_cell_length_c 11.16151
_cell_angle_alpha 55.39694
_cell_angle_beta 94.43746
_cell_angle_gamma 87.40707
_cell_volume 617.29611
_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 0.77771 0.05312 0.06946 1.00000
Cs2 Cs 0.16524 0.47376 0.03378 1.00000
Cs3 Cs 0.26350 0.47872 0.47056 1.00000
Cs4 Cs 0.82508 0.06079 0.48050 1.00000
Si1 Si 0.38510 0.89831 0.92351 1.00000
Br1 Br 0.28779 0.11834 0.22922 1.00000
Br2 Br 0.07358 0.76778 0.06125 1.00000
Br3 Br 0.82478 0.60062 0.63228 1.00000
Br4 Br 0.12513 0.10912 0.75964 1.00000
Br5 Br 0.05958 0.78720 0.45005 1.00000
Br6 Br 0.73058 0.41423 0.30067 1.00000
Br7 Br 0.58767 0.40636 0.82770 1.00000
Br8 Br 0.39424 0.83164 0.76138 1.00000
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