KHS
Alexandria ALEXAlex-ID: agm080842857 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_263_spg148
KHS
2025-03-30 15:10:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080842857).
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 agm080842857
data_agm080842857
_cell_length_a 8.36318
_cell_length_b 8.34583
_cell_length_c 8.54513
_cell_angle_alpha 109.89791
_cell_angle_beta 110.01572
_cell_angle_gamma 109.02022
_cell_volume 456.13028
_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 0.13869 0.66975 0.80067 1.00000
K2 K 0.86131 0.33025 0.19933 1.00000
K3 K 0.32986 0.46839 0.13016 1.00000
K4 K 0.67014 0.53161 0.86984 1.00000
K5 K 0.52955 0.86061 0.66057 1.00000
K6 K 0.47045 0.13939 0.33943 1.00000
H1 H 0.12187 0.87193 0.36051 1.00000
H2 H 0.87813 0.12807 0.63949 1.00000
H3 H 0.12839 0.24919 0.48849 1.00000
H4 H 0.87161 0.75081 0.51151 1.00000
H5 H 0.74665 0.87727 0.24127 1.00000
H6 H 0.25335 0.12273 0.75873 1.00000
S1 S 0.39317 0.12467 0.89934 1.00000
S2 S 0.60683 0.87533 0.10066 1.00000
S3 S 0.87514 0.26789 0.77512 1.00000
S4 S 0.12486 0.73211 0.22488 1.00000
S5 S 0.73180 0.60805 0.50742 1.00000
S6 S 0.26820 0.39195 0.49258 1.00000
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