SiSe
Alexandria ALEXAlex-ID: agm005496879 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_29_spg194
SiSe2 Si
2023-03-19 04:19:50.740159
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005496879).
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 agm005496879
data_agm005496879
_cell_length_a 4.07847
_cell_length_b 4.07847
_cell_length_c 11.11404
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 160.10246
_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 0.00000 0.00000 0.25000 1.00000
Si2 Si 0.00000 0.00000 0.75000 1.00000
Si3 Si 0.33333 0.66667 0.75000 1.00000
Si4 Si 0.66667 0.33333 0.25000 1.00000
Se1 Se 0.33333 0.66667 0.08643 1.00000
Se2 Se 0.66667 0.33333 0.58643 1.00000
Se3 Se 0.66667 0.33333 0.91357 1.00000
Se4 Se 0.33333 0.66667 0.41357 1.00000
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