Y3MgAl3
Alexandria ALEXAlex-ID: agm005990765 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_607_spg12
YMgAl Y3MgAl2 YAl2
2023-08-06 08:24:46.772709
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990765).
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 agm005990765
data_agm005990765
_cell_length_a 6.98445
_cell_length_b 7.17148
_cell_length_c 7.01709
_cell_angle_alpha 87.30580
_cell_angle_beta 86.01337
_cell_angle_gamma 89.30061
_cell_volume 350.22584
_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
Y1 Y 0.08726 0.07696 0.72359 1.00000
Y2 Y 0.44720 0.07320 0.23889 1.00000
Y3 Y 0.02417 0.42260 0.24028 1.00000
Y4 Y 0.55280 0.92680 0.76111 1.00000
Y5 Y 0.97583 0.57740 0.75972 1.00000
Y6 Y 0.91274 0.92304 0.27641 1.00000
Mg1 Mg 0.40021 0.40141 0.86990 1.00000
Mg2 Mg 0.59979 0.59859 0.13010 1.00000
Al1 Al 0.34413 0.37518 0.49503 1.00000
Al2 Al 0.26924 0.73984 0.45379 1.00000
Al3 Al 0.73076 0.26016 0.54621 1.00000
Al4 Al 0.23950 0.76221 0.03458 1.00000
Al5 Al 0.76050 0.23779 0.96542 1.00000
Al6 Al 0.65587 0.62482 0.50497 1.00000
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