Ce2Fe2S5
Alexandria ALEXAlex-ID: agm005524331 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_139_spg36
FeS Ce3S5 Fe
2023-08-14 13:01:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005524331).
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 agm005524331
data_agm005524331
_cell_length_a 8.38260
_cell_length_b 8.38260
_cell_length_c 10.75477
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 153.36256
_cell_volume 338.82028
_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
S1 S 0.53477 0.46523 0.05755 1.00000
S2 S 0.46523 0.53477 0.55755 1.00000
S3 S 0.98607 0.01393 0.29355 1.00000
S4 S 0.01393 0.98607 0.79355 1.00000
S5 S 0.84704 0.15296 0.99593 1.00000
S6 S 0.15296 0.84704 0.49593 1.00000
S7 S 0.80472 0.19528 0.64613 1.00000
S8 S 0.19528 0.80472 0.14613 1.00000
S9 S 0.79451 0.20549 0.34053 1.00000
S10 S 0.20549 0.79451 0.84053 1.00000
Fe1 Fe 0.90445 0.09555 0.47220 1.00000
Fe2 Fe 0.09555 0.90445 0.97220 1.00000
Fe3 Fe 0.69415 0.30585 0.99633 1.00000
Fe4 Fe 0.30585 0.69415 0.49633 1.00000
Ce1 Ce 0.61480 0.38520 0.30064 1.00000
Ce2 Ce 0.38520 0.61480 0.80064 1.00000
Ce3 Ce 0.37687 0.62313 0.18844 1.00000
Ce4 Ce 0.62313 0.37687 0.68844 1.00000
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