YScAl8Ru3
Alexandria ALEXAlex-ID: agm010797877 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D8_52_spg44
Sc2Al3Ru Y3(Al3Ru)4 Al2Ru ScAl2
2024-06-24 11:54:14.808242
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010797877).
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 agm010797877
data_agm010797877
_cell_length_a 6.96470
_cell_length_b 6.96470
_cell_length_c 6.96470
_cell_angle_alpha 137.09796
_cell_angle_beta 98.70938
_cell_angle_gamma 96.66469
_cell_volume 214.00605
_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 0.00358 0.00000 0.00358 1.00000
Sc1 Sc 0.61914 0.00000 0.61914 1.00000
Al1 Al 0.21569 0.71915 0.49654 1.00000
Al2 Al 0.77740 0.28085 0.49654 1.00000
Al3 Al 0.76534 0.50000 0.26534 1.00000
Al4 Al 0.26940 0.50000 0.76940 1.00000
Al5 Al 0.48736 0.99289 0.00046 1.00000
Al6 Al 0.48736 0.48690 0.49447 1.00000
Al7 Al 0.00757 0.00711 0.49447 1.00000
Al8 Al 0.00757 0.51310 0.00046 1.00000
Ru1 Ru 0.66902 0.65961 0.00941 1.00000
Ru2 Ru 0.34980 0.34039 0.00941 1.00000
Ru3 Ru 0.34070 0.00000 0.34070 1.00000
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