Re2I5Br4
Alexandria ALEXAlex-ID: agm005682162 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_691_spg2
ReI3 I ReBr6
2023-06-21 12:44:53.180490
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682162).
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 agm005682162
data_agm005682162
_cell_length_a 7.78431
_cell_length_b 9.79845
_cell_length_c 9.68027
_cell_angle_alpha 115.93087
_cell_angle_beta 52.69908
_cell_angle_gamma 107.85077
_cell_volume 527.31132
_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
Re1 Re 0.99921 0.93018 0.37044 1.00000
Re2 Re 0.00079 0.06982 0.62956 1.00000
I1 I 0.01683 0.37033 0.65260 1.00000
I2 I 0.98701 0.86782 0.74904 1.00000
I3 I 0.00000 0.50000 0.00000 1.00000
I4 I 0.01299 0.13218 0.25096 1.00000
I5 I 0.98317 0.62966 0.34740 1.00000
Br1 Br 0.38340 0.13327 0.51338 1.00000
Br2 Br 0.37851 0.88094 0.12910 1.00000
Br3 Br 0.61660 0.86673 0.48662 1.00000
Br4 Br 0.62149 0.11906 0.87090 1.00000
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