BaNd6ReBr12
Alexandria ALEXAlex-ID: agm022309846 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6D12_1_spg148
BaBr2 Nd2Re2Br NdBr2 Nd
2024-08-25 13:50:32.995256
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022309846).
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 agm022309846
data_agm022309846
_cell_length_a 9.60981
_cell_length_b 9.60981
_cell_length_c 9.60981
_cell_angle_alpha 105.29419
_cell_angle_beta 105.29419
_cell_angle_gamma 105.29419
_cell_volume 770.88842
_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
Ba1 Ba 0.50000 0.50000 0.50000 1.00000
Nd1 Nd 0.90044 0.69401 0.98737 1.00000
Nd2 Nd 0.30599 0.01263 0.09956 1.00000
Nd3 Nd 0.09956 0.30599 0.01263 1.00000
Nd4 Nd 0.01263 0.09956 0.30599 1.00000
Nd5 Nd 0.98737 0.90044 0.69401 1.00000
Nd6 Nd 0.69401 0.98737 0.90044 1.00000
Re1 Re 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.35085 0.13324 0.43749 1.00000
Br2 Br 0.67910 0.07744 0.21738 1.00000
Br3 Br 0.21738 0.67910 0.07744 1.00000
Br4 Br 0.07744 0.21738 0.67910 1.00000
Br5 Br 0.56251 0.64915 0.86676 1.00000
Br6 Br 0.13324 0.43749 0.35085 1.00000
Br7 Br 0.92256 0.78262 0.32090 1.00000
Br8 Br 0.78262 0.32090 0.92256 1.00000
Br9 Br 0.32090 0.92256 0.78262 1.00000
Br10 Br 0.86676 0.56251 0.64915 1.00000
Br11 Br 0.64915 0.86676 0.56251 1.00000
Br12 Br 0.43749 0.35085 0.13324 1.00000
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