K5SI2Cl
Alexandria ALEXAlex-ID: agm005159555 · 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_220_spg36
K2S KI KCl
2023-01-19 13:53:32.454893
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159555).
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 agm005159555
data_agm005159555
_cell_length_a 4.89673
_cell_length_b 10.30257
_cell_length_c 15.64881
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.74766
_cell_volume 766.84908
_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 0.37342 0.74684 0.99452 1.00000
K2 K 0.69679 0.39358 0.90605 1.00000
K3 K 0.49382 0.98765 0.77573 1.00000
K4 K 0.26502 0.53005 0.64543 1.00000
K5 K 0.92533 0.85066 0.55859 1.00000
K6 K 0.62658 0.25316 0.49452 1.00000
K7 K 0.30321 0.60642 0.40605 1.00000
K8 K 0.50618 0.01235 0.27573 1.00000
K9 K 0.73498 0.46995 0.14543 1.00000
K10 K 0.07467 0.14934 0.05859 1.00000
S1 S 0.77661 0.55322 0.52121 1.00000
S2 S 0.22339 0.44678 0.02121 1.00000
I1 I 0.86442 0.72884 0.79275 1.00000
I2 I 0.08800 0.17600 0.67052 1.00000
I3 I 0.13558 0.27116 0.29275 1.00000
I4 I 0.91200 0.82400 0.17052 1.00000
Cl1 Cl 0.53168 0.06336 0.95917 1.00000
Cl2 Cl 0.46832 0.93664 0.45917 1.00000
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