Na5Br4O
Alexandria ALEXAlex-ID: agm003658860 · 空间群: I4 (#79)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_149_spg79
Na3BrO Na3O4 NaBr
2022-04-26 08:24:11.869249
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658860).
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 agm003658860
data_agm003658860
_cell_length_a 5.99296
_cell_length_b 7.13717
_cell_length_c 7.13717
_cell_angle_alpha 79.84759
_cell_angle_beta 65.17540
_cell_angle_gamma 65.17540
_cell_volume 251.46636
_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 0.91712 0.35153 0.82118 1.00000
Na2 Na 0.26864 0.82118 0.64847 1.00000
Na3 Na 0.73830 0.17882 0.35153 1.00000
Na4 Na 0.08982 0.64847 0.17882 1.00000
Na5 Na 0.44398 1.00000 1.00000 1.00000
Br1 Br 0.41026 0.39113 0.79939 1.00000
Br2 Br 0.80139 0.79939 0.60887 1.00000
Br3 Br 0.20965 0.20061 0.39113 1.00000
Br4 Br 0.60078 0.60887 0.20061 1.00000
O1 O 0.03037 0.00000 1.00000 1.00000
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