K(LiIn2)2
Alexandria ALEXAlex-ID: agm005944490 · 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
AB2C4_1226_spg139
K8In11 K17In41 LiIn
2023-10-13 17:56:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005944490).
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 agm005944490
data_agm005944490
_cell_length_a 5.83066
_cell_length_b 6.22806
_cell_length_c 6.22821
_cell_angle_alpha 76.89721
_cell_angle_beta 62.26887
_cell_angle_gamma 62.26812
_cell_volume 177.18193
_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 0.00001 1.00000 0.00000 1.00000
Li1 Li 0.75074 0.49942 0.49941 1.00000
Li2 Li 0.24916 0.50058 0.50059 1.00000
In1 In 0.69149 0.61334 0.00282 1.00000
In2 In 0.30854 0.38666 0.99718 1.00000
In3 In 0.69152 0.00281 0.61332 1.00000
In4 In 0.30854 0.99719 0.38668 1.00000
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