Cs2TaReBr6
Alexandria ALEXAlex-ID: agm004470725 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_241_spg139
Ta5Re24 CsBr CsTaBr6 Re
2017-09-08 03:04:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004470725).
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 agm004470725
data_agm004470725
_cell_length_a 7.50470
_cell_length_b 7.50470
_cell_length_c 7.56093
_cell_angle_alpha 60.24569
_cell_angle_beta 60.24569
_cell_angle_gamma 90.00000
_cell_volume 303.33370
_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 0.75000 0.25000 0.50000 1.00000
Cs2 Cs 0.25000 0.75000 0.50000 1.00000
Re1 Re 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.24707 0.24707 0.50586 1.00000
Br2 Br 0.75293 0.75293 0.49414 1.00000
Br3 Br 0.24699 0.24699 0.00000 1.00000
Br4 Br 0.75301 0.75301 0.00000 1.00000
Br5 Br 0.75301 0.24699 0.00000 1.00000
Br6 Br 0.24699 0.75301 0.00000 1.00000
Ta1 Ta 0.50000 0.50000 0.00000 1.00000
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