SnPbBr6
Alexandria ALEXAlex-ID: agm003762736 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_206_spg148
SnBr4 PbBr2
2022-04-19 22:27:49.519111
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003762736).
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 agm003762736
data_agm003762736
_cell_length_a 7.04324
_cell_length_b 7.04248
_cell_length_c 7.63174
_cell_angle_alpha 62.51105
_cell_angle_beta 62.50666
_cell_angle_gamma 59.98658
_cell_volume 277.34958
_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
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.50000 0.50000 0.50000 1.00000
Br1 Br 0.05351 0.40107 0.76534 1.00000
Br2 Br 0.78013 0.05351 0.76543 1.00000
Br3 Br 0.59893 0.21986 0.23471 1.00000
Br4 Br 0.21987 0.94649 0.23457 1.00000
Br5 Br 0.94649 0.59893 0.23466 1.00000
Br6 Br 0.40107 0.78014 0.76529 1.00000
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