Ce2CrCoS5
Alexandria ALEXAlex-ID: agm005159805 · 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
ABC2D5_211_spg36
Ce3S5 Ce(Cr3S4)2 Co9S8 Co
2023-01-19 13:53:44.150705
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159805).
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 agm005159805
data_agm005159805
_cell_length_a 3.78054
_cell_length_b 8.08458
_cell_length_c 11.27356
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.52158
_cell_volume 335.01534
_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 0.88254 0.76507 0.83455 1.00000
Ce2 Ce 0.12541 0.25082 0.69920 1.00000
Ce3 Ce 0.11746 0.23493 0.33455 1.00000
Ce4 Ce 0.87459 0.74918 0.19920 1.00000
Cr1 Cr 0.82005 0.64009 0.52275 1.00000
Cr2 Cr 0.17995 0.35991 0.02275 1.00000
Co1 Co 0.56733 0.13466 0.93442 1.00000
Co2 Co 0.43267 0.86534 0.43442 1.00000
S1 S 0.33850 0.67700 0.01618 1.00000
S2 S 0.69778 0.39557 0.86728 1.00000
S3 S 0.50205 0.00411 0.76128 1.00000
S4 S 0.30672 0.61345 0.66564 1.00000
S5 S 0.97094 0.94187 0.52266 1.00000
S6 S 0.66150 0.32300 0.51618 1.00000
S7 S 0.30222 0.60443 0.36728 1.00000
S8 S 0.49795 0.99589 0.26128 1.00000
S9 S 0.69328 0.38655 0.16564 1.00000
S10 S 0.02906 0.05813 0.02266 1.00000
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