Li(YAl3)4
Alexandria ALEXAlex-ID: agm006014597 · 空间群: Im-3m (#229)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_32_spg229
Li5Al4 YAl3 YAl2
2023-08-07 16:23:05.945213
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006014597).
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 agm006014597
data_agm006014597
_cell_length_a 7.53730
_cell_length_b 7.53730
_cell_length_c 7.53730
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 329.62911
_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
Li1 Li 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.00000 0.00000 0.50000 1.00000
Y2 Y 0.50000 0.00000 0.00000 1.00000
Y3 Y 0.50000 0.50000 0.50000 1.00000
Y4 Y 0.00000 0.50000 0.00000 1.00000
Al1 Al 0.00000 0.29769 0.29769 1.00000
Al2 Al 1.00000 0.70231 0.70231 1.00000
Al3 Al 0.70231 0.70231 1.00000 1.00000
Al4 Al 0.29769 0.29769 0.00000 1.00000
Al5 Al 0.29769 0.00000 0.29769 1.00000
Al6 Al 0.70231 0.00000 0.70231 1.00000
Al7 Al 0.50000 0.25000 0.75000 1.00000
Al8 Al 0.50000 0.75000 0.25000 1.00000
Al9 Al 0.75000 0.25000 0.50000 1.00000
Al10 Al 0.25000 0.75000 0.50000 1.00000
Al11 Al 0.75000 0.50000 0.25000 1.00000
Al12 Al 0.25000 0.50000 0.75000 1.00000
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