Ce4SeS3
Alexandria ALEXAlex-ID: agm017357650 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_43_spg166
CeSe CeS
2024-12-23 20:47:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017357650).
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
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# CIF generated by HEAS from Alexandria entry agm017357650
data_agm017357650
_cell_length_a 13.56034
_cell_length_b 13.56034
_cell_length_c 13.56034
_cell_angle_alpha 17.17974
_cell_angle_beta 17.17974
_cell_angle_gamma 17.17974
_cell_volume 189.80900
_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
Ce1 Ce 0.37863 0.37863 0.37863 1.00000
Ce2 Ce 0.12574 0.12574 0.12574 1.00000
Ce3 Ce 0.62137 0.62137 0.62137 1.00000
Ce4 Ce 0.87426 0.87426 0.87426 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.24802 0.24802 0.24802 1.00000
S2 S 0.50000 0.50000 0.50000 1.00000
S3 S 0.75198 0.75198 0.75198 1.00000
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