Se2S6O
Alexandria ALEXAlex-ID: agm005669190 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3081_spg1
SeS7 SO2 Se
2023-07-09 07:31:12.838831
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669190).
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 agm005669190
data_agm005669190
_cell_length_a 9.00623
_cell_length_b 10.75255
_cell_length_c 6.64849
_cell_angle_alpha 61.66098
_cell_angle_beta 126.14039
_cell_angle_gamma 146.24932
_cell_volume 288.69634
_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 0.45140 0.22111 0.47116 1.00000
Se2 Se 0.53622 0.81199 0.51287 1.00000
S1 S 0.11629 0.05597 0.58263 1.00000
S2 S 0.93925 0.61755 0.03160 1.00000
S3 S 0.80100 0.34143 0.26939 1.00000
S4 S 0.29710 0.73369 0.10782 1.00000
S5 S 0.96490 0.86706 0.33986 1.00000
S6 S 0.11713 0.50496 0.60275 1.00000
O1 O 0.77671 0.84623 0.08186 1.00000
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