K5ThS5
Alexandria ALEXAlex-ID: agm003673481 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C5_0_spg12
K2S K2ThS3 KS
2022-04-09 17:57:00.354268
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673481).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003673481
data_agm003673481
_cell_length_a 6.02337
_cell_length_b 7.98901
_cell_length_c 8.78760
_cell_angle_alpha 107.11846
_cell_angle_beta 90.00000
_cell_angle_gamma 112.14663
_cell_volume 371.36355
_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 0.69749 0.39498 0.32117 1.00000
K2 K 0.67980 0.35960 0.85770 1.00000
K3 K 0.00000 0.00000 0.50000 1.00000
K4 K 0.32020 0.64040 0.14230 1.00000
K5 K 0.30251 0.60502 0.67883 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
S1 S 0.86580 0.73160 0.15696 1.00000
S2 S 0.85699 0.71398 0.70330 1.00000
S3 S 0.50000 0.00000 0.00000 1.00000
S4 S 0.14301 0.28602 0.29670 1.00000
S5 S 0.13420 0.26840 0.84304 1.00000
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