K5(PS6)2
Alexandria ALEXAlex-ID: agm005647545 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_524_spg2
K4P2S9 KS3
2023-06-26 11:08:45.689320
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647545).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005647545
data_agm005647545
_cell_length_a 9.89730
_cell_length_b 10.13928
_cell_length_c 18.26967
_cell_angle_alpha 153.31546
_cell_angle_beta 137.35419
_cell_angle_gamma 47.15063
_cell_volume 556.20285
_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 0.66700 0.64152 0.43287 1.00000
K2 K 0.72676 0.80287 0.26265 1.00000
K3 K 0.00000 0.50000 0.00000 1.00000
K4 K 0.27324 0.19713 0.73735 1.00000
K5 K 0.33300 0.35848 0.56713 1.00000
P1 P 0.27148 0.98559 0.96987 1.00000
P2 P 0.72852 0.01441 0.03013 1.00000
S1 S 0.23712 0.88697 0.16906 1.00000
S2 S 0.03500 0.18136 0.18639 1.00000
S3 S 0.31907 0.34085 0.23801 1.00000
S4 S 0.03633 0.59076 0.43316 1.00000
S5 S 0.19450 0.73370 0.34269 1.00000
S6 S 0.51595 0.31976 0.06129 1.00000
S7 S 0.48405 0.68024 0.93871 1.00000
S8 S 0.96367 0.40924 0.56684 1.00000
S9 S 0.80550 0.26630 0.65731 1.00000
S10 S 0.96500 0.81864 0.81361 1.00000
S11 S 0.68093 0.65915 0.76199 1.00000
S12 S 0.76288 0.11303 0.83094 1.00000
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