K2CeSbS5
Alexandria ALEXAlex-ID: agm005159547 · 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_216_spg36
K2CeS3 CeS3 KSbS2
2023-01-19 13:53:02.439375
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159547).
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 agm005159547
data_agm005159547
_cell_length_a 4.32818
_cell_length_b 8.78996
_cell_length_c 14.06453
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.25277
_cell_volume 518.60815
_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 0.85212 0.70424 0.80671 1.00000
K2 K 0.10667 0.21333 0.68890 1.00000
K3 K 0.14788 0.29576 0.30671 1.00000
K4 K 0.89333 0.78667 0.18890 1.00000
Ce1 Ce 0.78373 0.56746 0.52166 1.00000
Ce2 Ce 0.21627 0.43254 0.02166 1.00000
Sb1 Sb 0.51978 0.03957 0.94734 1.00000
Sb2 Sb 0.48022 0.96043 0.44734 1.00000
S1 S 0.37007 0.74015 0.99681 1.00000
S2 S 0.67846 0.35691 0.90159 1.00000
S3 S 0.48973 0.97946 0.78385 1.00000
S4 S 0.28817 0.57634 0.64070 1.00000
S5 S 0.95343 0.90687 0.53641 1.00000
S6 S 0.62993 0.25985 0.49681 1.00000
S7 S 0.32154 0.64309 0.40159 1.00000
S8 S 0.51027 0.02054 0.28385 1.00000
S9 S 0.71183 0.42366 0.14070 1.00000
S10 S 0.04657 0.09313 0.03641 1.00000
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