K2HS4
Alexandria ALEXAlex-ID: agm006385960 · 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
AB2C4_5512_spg2
KHS KS3
2024-03-04 07:05:23.259821
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006385960).
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 agm006385960
data_agm006385960
_cell_length_a 6.55411
_cell_length_b 8.54561
_cell_length_c 8.92297
_cell_angle_alpha 94.65224
_cell_angle_beta 104.01121
_cell_angle_gamma 79.27591
_cell_volume 476.08679
_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 0.64403 0.24049 0.01339 1.00000
K2 K 0.35597 0.75951 0.98661 1.00000
K3 K 0.50765 0.75127 0.50337 1.00000
K4 K 0.49235 0.24873 0.49663 1.00000
H1 H 0.79659 0.51754 0.80352 1.00000
H2 H 0.20341 0.48246 0.19648 1.00000
S1 S 0.58675 0.50786 0.76847 1.00000
S2 S 0.66898 0.95738 0.26150 1.00000
S3 S 0.33102 0.04262 0.73850 1.00000
S4 S 0.01302 0.10390 0.70978 1.00000
S5 S 0.12318 0.06180 0.22499 1.00000
S6 S 0.98698 0.89610 0.29022 1.00000
S7 S 0.41325 0.49214 0.23153 1.00000
S8 S 0.87682 0.93820 0.77501 1.00000
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