Se2S3Cl4
Alexandria ALEXAlex-ID: agm005652034 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_1319_spg15
SeS7 Se SeCl4
2023-06-29 02:11:00.924218
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652034).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005652034
data_agm005652034
_cell_length_a 10.83752
_cell_length_b 9.00871
_cell_length_c 9.00874
_cell_angle_alpha 130.79604
_cell_angle_beta 83.35451
_cell_angle_gamma 83.35533
_cell_volume 639.60909
_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 0.58686 0.75766 0.50143 1.00000
Se2 Se 0.91314 0.49857 0.24233 1.00000
Se3 Se 0.41314 0.24234 0.49857 1.00000
Se4 Se 0.08686 0.50143 0.75767 1.00000
S1 S 0.96330 0.91493 0.89201 1.00000
S2 S 0.53670 0.10799 0.08507 1.00000
S3 S 0.03670 0.08507 0.10799 1.00000
S4 S 0.46330 0.89201 0.91493 1.00000
S5 S 0.25000 0.45449 0.54551 1.00000
S6 S 0.75000 0.54551 0.45449 1.00000
Cl1 Cl 0.64458 0.04976 0.70325 1.00000
Cl2 Cl 0.85542 0.29675 0.95024 1.00000
Cl3 Cl 0.35542 0.95024 0.29675 1.00000
Cl4 Cl 0.14458 0.70325 0.04976 1.00000
Cl5 Cl 0.04405 0.73785 0.52979 1.00000
Cl6 Cl 0.45595 0.47021 0.26215 1.00000
Cl7 Cl 0.95595 0.26215 0.47021 1.00000
Cl8 Cl 0.54405 0.52979 0.73785 1.00000
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