Si3Se
Alexandria ALEXAlex-ID: agm005498876 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_156_spg166
SiSe2 Si
2023-03-19 04:17:06.523194
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005498876).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005498876
data_agm005498876
_cell_length_a 5.18492
_cell_length_b 5.18492
_cell_length_c 5.33911
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.65519
_cell_volume 143.53052
_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
Si1 Si 0.00973 0.99027 0.75000 1.00000
Si2 Si 0.99027 0.00973 0.25000 1.00000
Si3 Si 0.99743 0.48660 0.75000 1.00000
Si4 Si 0.00257 0.51340 0.25000 1.00000
Si5 Si 0.51340 0.00257 0.75000 1.00000
Si6 Si 0.48660 0.99743 0.25000 1.00000
Se1 Se 0.47516 0.52484 0.25000 1.00000
Se2 Se 0.52484 0.47516 0.75000 1.00000
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