K2CeAlS5
Alexandria ALEXAlex-ID: agm005159899 · 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_78_spg36
KAlS2 CeS3 K2CeS3
2023-01-06 14:33:44.622645
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159899).
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 agm005159899
data_agm005159899
_cell_length_a 3.91585
_cell_length_b 9.72243
_cell_length_c 13.90750
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.61781
_cell_volume 518.63271
_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 0.86861 0.73723 0.82489 1.00000
K2 K 0.11679 0.23357 0.68350 1.00000
K3 K 0.13139 0.26277 0.32489 1.00000
K4 K 0.88321 0.76643 0.18350 1.00000
Ce1 Ce 0.79704 0.59408 0.52792 1.00000
Ce2 Ce 0.20296 0.40592 0.02792 1.00000
Al1 Al 0.56322 0.12645 0.92585 1.00000
Al2 Al 0.43678 0.87355 0.42585 1.00000
S1 S 0.34044 0.68089 0.00856 1.00000
S2 S 0.68095 0.36190 0.88807 1.00000
S3 S 0.50224 0.00448 0.79100 1.00000
S4 S 0.29955 0.59910 0.65733 1.00000
S5 S 0.94987 0.89975 0.51685 1.00000
S6 S 0.65956 0.31911 0.50856 1.00000
S7 S 0.31905 0.63810 0.38807 1.00000
S8 S 0.49776 0.99552 0.29100 1.00000
S9 S 0.70045 0.40090 0.15733 1.00000
S10 S 0.05013 0.10025 0.01685 1.00000
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