Na5SIBr2
Alexandria ALEXAlex-ID: agm005178053 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_40_spg71
Na2S NaBr NaI
2023-01-16 10:17:48.295267
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005178053).
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 agm005178053
data_agm005178053
_cell_length_a 5.12623
_cell_length_b 7.38800
_cell_length_c 8.58014
_cell_angle_alpha 115.50116
_cell_angle_beta 107.38114
_cell_angle_gamma 90.00000
_cell_volume 276.76446
_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 0.63319 0.88908 0.26638 1.00000
Na2 Na 0.36681 0.11092 0.73362 1.00000
Na3 Na 0.36681 0.62270 0.73362 1.00000
Na4 Na 0.63319 0.37730 0.26638 1.00000
Na5 Na 0.00000 0.00000 0.00000 1.00000
S1 S 0.50000 0.00000 0.00000 1.00000
I1 I 0.00000 0.50000 0.00000 1.00000
Br1 Br 0.21997 0.21997 0.43993 1.00000
Br2 Br 0.78003 0.78003 0.56007 1.00000
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