K2AlCl5
Alexandria ALEXAlex-ID: agm003472271 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_193_spg107
KAlCl4 KCl
2022-03-23 11:09:13.627015
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003472271).
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 agm003472271
data_agm003472271
_cell_length_a 7.34406
_cell_length_b 7.34399
_cell_length_c 6.89951
_cell_angle_alpha 122.15507
_cell_angle_beta 122.15545
_cell_angle_gamma 89.99882
_cell_volume 245.00978
_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 0.25336 0.75335 0.50671 1.00000
K2 K 0.75335 0.25336 0.50671 1.00000
Al1 Al 0.96604 0.96604 0.93209 1.00000
Cl1 Cl 0.80284 0.23545 0.03832 1.00000
Cl2 Cl 0.23549 0.23549 0.03835 1.00000
Cl3 Cl 0.80281 0.80281 0.03827 1.00000
Cl4 Cl 0.23545 0.80283 0.03831 1.00000
Cl5 Cl 0.72766 0.72767 0.45526 1.00000
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