Li4Ca2Al3
Alexandria ALEXAlex-ID: agm016350293 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_893_spg12
LiCa2Al3 Li
2025-01-02 15:55:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016350293).
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 agm016350293
data_agm016350293
_cell_length_a 8.73695
_cell_length_b 7.76812
_cell_length_c 5.61395
_cell_angle_alpha 79.74625
_cell_angle_beta 61.03447
_cell_angle_gamma 39.21928
_cell_volume 196.93328
_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 0.49782 0.83257 0.16743 1.00000
Li2 Li 0.83257 0.49782 0.50218 1.00000
Li3 Li 0.50218 0.16743 0.83257 1.00000
Li4 Li 0.16743 0.50218 0.49782 1.00000
Ca1 Ca 0.87636 0.87636 0.12364 1.00000
Ca2 Ca 0.12364 0.12364 0.87636 1.00000
Al1 Al 0.50000 0.50000 0.00000 1.00000
Al2 Al 0.50000 0.50000 0.50000 1.00000
Al3 Al 0.00000 0.00000 0.50000 1.00000
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