KLi4Cl8
Alexandria ALEXAlex-ID: agm097993489 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1974_spg1
KCl3 KCl7 LiCl
2025-06-16 10:16:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097993489).
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}
}
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# CIF generated by HEAS from Alexandria entry agm097993489
data_agm097993489
_cell_length_a 4.03214
_cell_length_b 11.37122
_cell_length_c 9.77948
_cell_angle_alpha 59.02345
_cell_angle_beta 80.86889
_cell_angle_gamma 97.40504
_cell_volume 367.64023
_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 0.36873 0.08381 0.04313 1.00000
Li1 Li 0.71513 0.72425 0.26263 1.00000
Li2 Li 0.45161 0.79728 0.84830 1.00000
Li3 Li 0.83622 0.34800 0.52883 1.00000
Li4 Li 0.08056 0.78674 0.50273 1.00000
Cl1 Cl 0.30505 0.34330 0.09262 1.00000
Cl2 Cl 0.29901 0.77564 0.10232 1.00000
Cl3 Cl 0.86094 0.55763 0.52443 1.00000
Cl4 Cl 0.00027 0.15740 0.75084 1.00000
Cl5 Cl 0.69014 0.89951 0.33241 1.00000
Cl6 Cl 0.35574 0.29470 0.43492 1.00000
Cl7 Cl 0.54154 0.43656 0.84095 1.00000
Cl8 Cl 0.99506 0.79517 0.73590 1.00000
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