K5In2S5
Alexandria ALEXAlex-ID: agm003374166 · 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
A2B5C5_31_spg12
K3InS3 In
2022-02-08 21:48:53.539567
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003374166).
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 agm003374166
data_agm003374166
_cell_length_a 4.37673
_cell_length_b 7.49800
_cell_length_c 11.97960
_cell_angle_alpha 105.91758
_cell_angle_beta 90.00000
_cell_angle_gamma 106.96933
_cell_volume 360.22510
_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 0.50000 0.00000 0.50000 1.00000
K2 K 0.65968 0.31935 0.06586 1.00000
K3 K 0.75790 0.51580 0.36535 1.00000
K4 K 0.24210 0.48420 0.63465 1.00000
K5 K 0.34032 0.68065 0.93414 1.00000
In1 In 0.03810 0.07619 0.79611 1.00000
In2 In 0.96190 0.92381 0.20389 1.00000
S1 S 0.10514 0.21028 0.37825 1.00000
S2 S 0.64716 0.29433 0.79416 1.00000
S3 S 0.35284 0.70567 0.20584 1.00000
S4 S 0.89486 0.78972 0.62175 1.00000
S5 S 0.00000 0.00000 0.00000 1.00000
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