ReBrCl
Alexandria ALEXAlex-ID: agm005689835 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_7614_spg2
Re3Br8Cl Re ReCl3
2023-06-17 04:55:53.461585
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689835).
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 agm005689835
data_agm005689835
_cell_length_a 3.38146
_cell_length_b 7.43978
_cell_length_c 9.56716
_cell_angle_alpha 54.58144
_cell_angle_beta 90.00074
_cell_angle_gamma 90.00048
_cell_volume 196.14313
_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 0.44969 0.66806 0.80598 1.00000
Re2 Re 0.94970 0.50760 0.01861 1.00000
Br1 Br 0.44971 0.57170 0.20329 1.00000
Br2 Br 0.94968 0.60395 0.62130 1.00000
Cl1 Cl 0.94971 0.15395 0.10544 1.00000
Cl2 Cl 0.44969 0.02170 0.71918 1.00000
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