K(CeS2)4
Alexandria ALEXAlex-ID: agm097397757 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1220_spg6
CeS2 K(CeS2)3
2025-06-19 12:09:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097397757).
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}
}
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# CIF generated by HEAS from Alexandria entry agm097397757
data_agm097397757
_cell_length_a 9.81568
_cell_length_b 9.81568
_cell_length_c 3.93426
_cell_angle_alpha 89.99727
_cell_angle_beta 90.00273
_cell_angle_gamma 111.10782
_cell_volume 353.62359
_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
K1 K 0.01498 0.98502 0.53774 1.00000
Ce1 Ce 0.17428 0.44785 0.54046 1.00000
Ce2 Ce 0.82994 0.53730 0.04047 1.00000
Ce3 Ce 0.55215 0.82572 0.54046 1.00000
Ce4 Ce 0.46270 0.17006 0.04047 1.00000
S1 S 0.02398 0.65111 0.54048 1.00000
S2 S 0.35541 0.64459 0.04056 1.00000
S3 S 0.62198 0.37802 0.54059 1.00000
S4 S 0.65524 0.03664 0.04062 1.00000
S5 S 0.23239 0.25801 0.03983 1.00000
S6 S 0.34889 0.97602 0.54048 1.00000
S7 S 0.74199 0.76761 0.03983 1.00000
S8 S 0.96336 0.34476 0.04062 1.00000
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