KReHBr6
Alexandria ALEXAlex-ID: agm007666732 · 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
ABCD6_406_spg5
KReBr6 K2ReBr6 KRe3Br10 HBr
2024-03-16 13:27:07.074139
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007666732).
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 agm007666732
data_agm007666732
_cell_length_a 7.49439
_cell_length_b 7.66311
_cell_length_c 6.68730
_cell_angle_alpha 77.39430
_cell_angle_beta 109.47096
_cell_angle_gamma 121.09251
_cell_volume 309.56414
_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
K1 K 0.24452 0.75376 0.91925 1.00000
Re1 Re 0.46802 0.40507 0.69578 1.00000
H1 H 0.47560 0.40127 0.20501 1.00000
Br1 Br 0.26351 0.59088 0.47201 1.00000
Br2 Br 0.75569 0.73106 0.87557 1.00000
Br3 Br 0.67707 0.22821 0.92459 1.00000
Br4 Br 0.67803 0.50617 0.41695 1.00000
Br5 Br 0.17938 0.08402 0.51429 1.00000
Br6 Br 0.25811 0.29975 0.97650 1.00000
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