SiSeS
Alexandria ALEXAlex-ID: agm080493670 · 空间群: P2_13 (#198)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_13972_spg212
SiSe2 SiS2
2025-02-26 03:37:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080493670).
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 agm080493670
data_agm080493670
_cell_length_a 10.47927
_cell_length_b 10.47927
_cell_length_c 10.47927
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1150.78257
_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 0.01047 0.75079 0.97203 1.00000
Si2 Si 0.48953 0.24921 0.47203 1.00000
Si3 Si 0.98953 0.25079 0.52797 1.00000
Si4 Si 0.51047 0.74921 0.02797 1.00000
Si5 Si 0.97203 0.01047 0.75079 1.00000
Si6 Si 0.47203 0.48953 0.24921 1.00000
Si7 Si 0.52797 0.98953 0.25079 1.00000
Si8 Si 0.02797 0.51047 0.74921 1.00000
Si9 Si 0.75079 0.97203 0.01047 1.00000
Si10 Si 0.24921 0.47203 0.48953 1.00000
Si11 Si 0.25079 0.52797 0.98953 1.00000
Si12 Si 0.74921 0.02797 0.51047 1.00000
Se1 Se 0.38908 0.65244 0.87181 1.00000
Se2 Se 0.11092 0.34756 0.37181 1.00000
Se3 Se 0.61092 0.15244 0.62819 1.00000
Se4 Se 0.88908 0.84756 0.12819 1.00000
Se5 Se 0.87181 0.38908 0.65244 1.00000
Se6 Se 0.37181 0.11092 0.34756 1.00000
Se7 Se 0.62819 0.61092 0.15244 1.00000
Se8 Se 0.12819 0.88908 0.84756 1.00000
Se9 Se 0.65244 0.87181 0.38908 1.00000
Se10 Se 0.34756 0.37181 0.11092 1.00000
Se11 Se 0.15244 0.62819 0.61092 1.00000
Se12 Se 0.84756 0.12819 0.88908 1.00000
S1 S 0.10443 0.12951 0.64784 1.00000
S2 S 0.39557 0.87049 0.14784 1.00000
S3 S 0.89557 0.62951 0.85216 1.00000
S4 S 0.60443 0.37049 0.35216 1.00000
S5 S 0.64784 0.10443 0.12951 1.00000
S6 S 0.14784 0.39557 0.87049 1.00000
S7 S 0.85216 0.89557 0.62951 1.00000
S8 S 0.35216 0.60443 0.37049 1.00000
S9 S 0.12951 0.64784 0.10443 1.00000
S10 S 0.87049 0.14784 0.39557 1.00000
S11 S 0.62951 0.85216 0.89557 1.00000
S12 S 0.37049 0.35216 0.60443 1.00000
