Cs2Sn2S5
Alexandria ALEXAlex-ID: agm012070596 · 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
A2B2C5_64_spg15
Cs2Sn2S5
2025-01-20 01:46:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012070596).
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 agm012070596
data_agm012070596
_cell_length_a 11.93971
_cell_length_b 11.93971
_cell_length_c 9.83450
_cell_angle_alpha 80.68008
_cell_angle_beta 99.31992
_cell_angle_gamma 89.76278
_cell_volume 1364.53875
_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
Cs1 Cs 0.52925 0.21328 0.86962 1.00000
Cs2 Cs 0.21328 0.52925 0.63038 1.00000
Cs3 Cs 0.47075 0.78672 0.13038 1.00000
Cs4 Cs 0.78672 0.47075 0.36962 1.00000
Cs5 Cs 0.21182 0.94233 0.62282 1.00000
Cs6 Cs 0.94233 0.21182 0.87718 1.00000
Cs7 Cs 0.78818 0.05767 0.37718 1.00000
Cs8 Cs 0.05767 0.78818 0.12282 1.00000
Sn1 Sn 0.47008 0.26561 0.40052 1.00000
Sn2 Sn 0.26561 0.47008 0.09948 1.00000
Sn3 Sn 0.52992 0.73439 0.59948 1.00000
Sn4 Sn 0.73439 0.52992 0.90052 1.00000
Sn5 Sn 0.73144 0.87085 0.88823 1.00000
Sn6 Sn 0.87085 0.73144 0.61177 1.00000
Sn7 Sn 0.26856 0.12915 0.11177 1.00000
Sn8 Sn 0.12915 0.26856 0.38823 1.00000
S1 S 0.45642 0.11396 0.25572 1.00000
S2 S 0.11396 0.45642 0.24428 1.00000
S3 S 0.54358 0.88604 0.74428 1.00000
S4 S 0.88604 0.54358 0.75572 1.00000
S5 S 0.68407 0.75545 0.45828 1.00000
S6 S 0.75545 0.68407 0.04172 1.00000
S7 S 0.31593 0.24455 0.54172 1.00000
S8 S 0.24455 0.31593 0.95828 1.00000
S9 S 0.64505 0.24499 0.54650 1.00000
S10 S 0.24499 0.64505 0.95350 1.00000
S11 S 0.35495 0.75501 0.45350 1.00000
S12 S 0.75501 0.35495 0.04650 1.00000
S13 S 0.24698 0.98993 0.97103 1.00000
S14 S 0.98993 0.24698 0.52897 1.00000
S15 S 0.75302 0.01007 0.02897 1.00000
S16 S 0.01007 0.75302 0.47103 1.00000
S17 S 0.11341 0.11341 0.25000 1.00000
S18 S 0.88659 0.88659 0.75000 1.00000
S19 S 0.45189 0.45189 0.25000 1.00000
S20 S 0.54811 0.54811 0.75000 1.00000
