KHCl
Alexandria ALEXAlex-ID: agm003600611 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_1013_spg139
KH6Cl KCl
2022-03-15 12:20:36.018902
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003600611).
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 agm003600611
data_agm003600611
_cell_length_a 5.51355
_cell_length_b 5.51314
_cell_length_c 5.91965
_cell_angle_alpha 117.70887
_cell_angle_beta 117.72620
_cell_angle_gamma 89.99793
_cell_volume 135.53559
_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 0.52029 0.27289 0.89033 1.00000
K2 K 0.02027 0.77290 0.89033 1.00000
H1 H 0.47694 0.72959 0.80360 1.00000
H2 H 0.56364 0.81628 0.97718 1.00000
Cl1 Cl 0.82589 0.07859 0.50177 1.00000
Cl2 Cl 0.21479 0.46735 0.27903 1.00000
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