Na(SeS3)2
Alexandria ALEXAlex-ID: agm005652333 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2934_spg1
NaS2 SeS7 Se
2023-07-08 21:34:58.423639
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652333).
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 agm005652333
data_agm005652333
_cell_length_a 6.04814
_cell_length_b 7.88729
_cell_length_c 7.49141
_cell_angle_alpha 104.42844
_cell_angle_beta 80.03671
_cell_angle_gamma 130.90072
_cell_volume 261.57018
_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
Na1 Na 0.38408 0.15419 0.06641 1.00000
Se1 Se 0.45488 0.32768 0.68316 1.00000
Se2 Se 0.34118 0.59778 0.22182 1.00000
S1 S 0.80575 0.78844 0.51303 1.00000
S2 S 0.93424 0.66677 0.98367 1.00000
S3 S 0.79843 0.29515 0.54994 1.00000
S4 S 0.00749 0.45651 0.01362 1.00000
S5 S 0.12149 0.09499 0.45186 1.00000
S6 S 0.15246 0.61849 0.51644 1.00000
获取直接链接