K4ThS8
Alexandria ALEXAlex-ID: agm097703239 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1365_spg1
K2S3 K2ThS3 KS3
2025-06-19 13:55:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097703239).
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 agm097703239
data_agm097703239
_cell_length_a 5.70673
_cell_length_b 10.61043
_cell_length_c 9.83588
_cell_angle_alpha 56.58849
_cell_angle_beta 80.70222
_cell_angle_gamma 93.84334
_cell_volume 481.73653
_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 0.93075 0.18258 0.05379 1.00000
K2 K 0.66087 0.49694 0.17343 1.00000
K3 K 0.05584 0.38366 0.55699 1.00000
K4 K 0.22532 0.01346 0.51085 1.00000
Th1 Th 0.44396 0.95857 0.94419 1.00000
S1 S 0.38234 0.02083 0.19193 1.00000
S2 S 0.19250 0.64998 0.13530 1.00000
S3 S 0.80464 0.84146 0.83360 1.00000
S4 S 0.54985 0.21494 0.58952 1.00000
S5 S 0.39416 0.69733 0.26836 1.00000
S6 S 0.41469 0.25383 0.11999 1.00000
S7 S 0.47861 0.27895 0.75968 1.00000
S8 S 0.96649 0.00748 0.86237 1.00000
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