LaScAl
Alexandria ALEXAlex-ID: agm005695459 · 空间群: P4/nmm (#129)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_260_spg129
Sc2Al La LaAl
2023-06-19 07:58:36.817484
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695459).
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 agm005695459
data_agm005695459
_cell_length_a 3.56674
_cell_length_b 3.56711
_cell_length_c 12.38798
_cell_angle_alpha 90.03520
_cell_angle_beta 89.94893
_cell_angle_gamma 89.99996
_cell_volume 157.61134
_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
La1 La 0.87103 0.29187 0.12465 1.00000
La2 La 0.37376 0.79020 0.38770 1.00000
Sc1 Sc 0.87213 0.29155 0.83362 1.00000
Sc2 Sc 0.37279 0.79080 0.67862 1.00000
Al1 Al 0.87330 0.29038 0.55649 1.00000
Al2 Al 0.37156 0.79190 0.95581 1.00000
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