Sr(HgBr3)2
Alexandria ALEXAlex-ID: agm005653910 · 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
AB2C6_1188_spg12
HgBr2 SrBr2
2023-07-12 09:04:34.245964
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653910).
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 agm005653910
data_agm005653910
_cell_length_a 4.44331
_cell_length_b 7.53837
_cell_length_c 11.29295
_cell_angle_alpha 75.32116
_cell_angle_beta 78.66948
_cell_angle_gamma 72.85298
_cell_volume 346.60347
_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
Sr1 Sr 0.00000 0.50000 0.50000 1.00000
Hg1 Hg 0.16311 0.89127 0.78256 1.00000
Hg2 Hg 0.83689 0.10873 0.21744 1.00000
Br1 Br 0.69663 0.71724 0.88947 1.00000
Br2 Br 0.30337 0.28276 0.11053 1.00000
Br3 Br 0.01045 0.74334 0.23577 1.00000
Br4 Br 0.33980 0.76096 0.55944 1.00000
Br5 Br 0.98955 0.25666 0.76423 1.00000
Br6 Br 0.66020 0.23904 0.44056 1.00000
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