Cs5CeS5
Alexandria ALEXAlex-ID: agm003673450 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C5_40_spg12
Cs2CeS3 Cs2S CsS
2022-04-09 18:02:13.338567
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673450).
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 agm003673450
data_agm003673450
_cell_length_a 6.53313
_cell_length_b 8.53797
_cell_length_c 9.38741
_cell_angle_alpha 108.15949
_cell_angle_beta 90.00000
_cell_angle_gamma 112.49439
_cell_volume 455.43177
_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 0.69682 0.39365 0.30440 1.00000
Cs2 Cs 0.67126 0.34251 0.83751 1.00000
Cs3 Cs 0.00000 0.00000 0.50000 1.00000
Cs4 Cs 0.32874 0.65749 0.16249 1.00000
Cs5 Cs 0.30318 0.60635 0.69560 1.00000
Ce1 Ce 0.00000 0.00000 0.00000 1.00000
S1 S 0.87313 0.74626 0.13077 1.00000
S2 S 0.86934 0.73868 0.72268 1.00000
S3 S 0.50000 0.00000 0.00000 1.00000
S4 S 0.13066 0.26132 0.27732 1.00000
S5 S 0.12687 0.25374 0.86923 1.00000
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