Se4S5Br2
Alexandria ALEXAlex-ID: agm005665100 · 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
A2B4C5_1081_spg12
SeS7 Se SeBr
2023-06-22 19:07:01.154244
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005665100).
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 agm005665100
data_agm005665100
_cell_length_a 11.16072
_cell_length_b 6.03835
_cell_length_c 6.71463
_cell_angle_alpha 63.27932
_cell_angle_beta 109.86491
_cell_angle_gamma 90.00045
_cell_volume 373.80005
_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 0.53024 0.59191 0.81619 1.00000
Se2 Se 0.46976 0.40810 0.18381 1.00000
Se3 Se 0.66014 0.25886 0.48229 1.00000
Se4 Se 0.33986 0.74114 0.51771 1.00000
S1 S 0.93963 0.67000 0.07630 1.00000
S2 S 0.06037 0.33000 0.92370 1.00000
S3 S 0.50000 1.00000 0.00000 1.00000
S4 S 0.93963 0.25370 0.07630 1.00000
S5 S 0.06037 0.74630 0.92370 1.00000
Br1 Br 0.70179 0.82637 0.34726 1.00000
Br2 Br 0.29821 0.17363 0.65274 1.00000
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