NaBrCl
Alexandria ALEXAlex-ID: agm005689265 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_8219_spg12
Br NaCl
2023-06-17 21:06:00.197955
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689265).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005689265
data_agm005689265
_cell_length_a 4.00521
_cell_length_b 4.07583
_cell_length_c 10.63723
_cell_angle_alpha 94.41337
_cell_angle_beta 100.85159
_cell_angle_gamma 90.00001
_cell_volume 170.01844
_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 0.82402 0.78434 0.64803 1.00000
Na2 Na 0.17598 0.21566 0.35197 1.00000
Br1 Br 0.44688 0.08886 0.89375 1.00000
Br2 Br 0.55312 0.91114 0.10625 1.00000
Cl1 Cl 0.31463 0.28499 0.62926 1.00000
Cl2 Cl 0.68537 0.71501 0.37074 1.00000
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