As(SeS3)2
Alexandria ALEXAlex-ID: agm005673612 · 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_2464_spg12
As2S3 SeS7 Se
2023-07-09 15:57:18.409003
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673612).
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 agm005673612
data_agm005673612
_cell_length_a 3.74500
_cell_length_b 7.87230
_cell_length_c 7.88868
_cell_angle_alpha 112.85142
_cell_angle_beta 90.38664
_cell_angle_gamma 90.36030
_cell_volume 214.30373
_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
As1 As 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.50010 0.86101 0.13764 1.00000
Se2 Se 0.49990 0.13899 0.86236 1.00000
S1 S 0.89249 0.51876 0.26189 1.00000
S2 S 0.10751 0.48124 0.73811 1.00000
S3 S 0.84983 0.70417 0.70406 1.00000
S4 S 0.89271 0.26107 0.51803 1.00000
S5 S 0.10729 0.73893 0.48197 1.00000
S6 S 0.15017 0.29583 0.29594 1.00000
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