Se(SBr)2
Alexandria ALEXAlex-ID: agm005935232 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_2990_spg2
SeBr4 SeS7 SeBr
2023-08-04 13:31:54.696158
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005935232).
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 agm005935232
data_agm005935232
_cell_length_a 6.50593
_cell_length_b 11.92201
_cell_length_c 10.49450
_cell_angle_alpha 149.65952
_cell_angle_beta 104.02932
_cell_angle_gamma 70.36887
_cell_volume 385.34092
_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
Se1 Se 0.02286 0.84367 0.15147 1.00000
Se2 Se 0.97714 0.15633 0.84853 1.00000
S1 S 0.34324 0.97037 0.98020 1.00000
S2 S 0.12089 0.23938 0.14621 1.00000
S3 S 0.87911 0.76062 0.85379 1.00000
S4 S 0.65676 0.02963 0.01980 1.00000
Br1 Br 0.71537 0.54345 0.21053 1.00000
Br2 Br 0.28463 0.45655 0.78947 1.00000
Br3 Br 0.67934 0.07793 0.42904 1.00000
Br4 Br 0.32066 0.92207 0.57096 1.00000
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