NaReBr5
Alexandria ALEXAlex-ID: agm005752920 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_421_spg15
Na2ReBr6 ReBr6 Re
2023-07-14 14:27:20.599032
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752920).
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 agm005752920
data_agm005752920
_cell_length_a 7.23085
_cell_length_b 7.23085
_cell_length_c 9.70586
_cell_angle_alpha 72.23559
_cell_angle_beta 72.23558
_cell_angle_gamma 71.17002
_cell_volume 445.23001
_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
Na1 Na 0.52017 0.48147 0.75053 1.00000
Na2 Na 0.48147 0.52017 0.25053 1.00000
Re1 Re 0.99981 0.00002 0.99995 1.00000
Re2 Re 0.00002 0.99981 0.49995 1.00000
Br1 Br 0.31383 0.11298 0.86916 1.00000
Br2 Br 0.35230 0.81250 0.52335 1.00000
Br3 Br 0.11298 0.31383 0.36916 1.00000
Br4 Br 0.88700 0.11259 0.74994 1.00000
Br5 Br 0.18650 0.64789 0.97632 1.00000
Br6 Br 0.81250 0.35230 0.02335 1.00000
Br7 Br 0.11259 0.88700 0.24994 1.00000
Br8 Br 0.88756 0.68539 0.63073 1.00000
Br9 Br 0.64789 0.18650 0.47632 1.00000
Br10 Br 0.68539 0.88756 0.13073 1.00000
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