Cu3(BrN)4
Alexandria ALEXAlex-ID: agm005508607 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_42_spg139
Cu3Br4 CuBrN2 Cu(BrN)2
2023-03-15 10:44:51.200825
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508607).
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 agm005508607
data_agm005508607
_cell_length_a 7.18622
_cell_length_b 7.18622
_cell_length_c 7.18622
_cell_angle_alpha 96.23124
_cell_angle_beta 96.23124
_cell_angle_gamma 141.52846
_cell_volume 217.98718
_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
Cu1 Cu 0.25000 0.75000 0.50000 1.00000
Cu2 Cu 0.75000 0.25000 0.50000 1.00000
Cu3 Cu 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.50000 0.22205 0.72205 1.00000
Br2 Br 0.50000 0.77795 0.27795 1.00000
Br3 Br 0.77795 0.50000 0.27795 1.00000
Br4 Br 0.22205 0.50000 0.72205 1.00000
N1 N 0.13537 0.13537 0.27074 1.00000
N2 N 0.86463 0.86463 0.72926 1.00000
N3 N 0.86463 0.13537 0.00000 1.00000
N4 N 0.13537 0.86463 0.00000 1.00000
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