ScTa(AlRu2)2
Alexandria ALEXAlex-ID: agm034134753 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_606_spg12
Sc5TaRu6 TaAl5Ru6 TaAl2Ru3
2024-08-25 01:41:38.585112
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034134753).
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 agm034134753
data_agm034134753
_cell_length_a 7.59334
_cell_length_b 7.59334
_cell_length_c 7.59334
_cell_angle_alpha 33.62450
_cell_angle_beta 33.62450
_cell_angle_gamma 33.62450
_cell_volume 119.59489
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Ta1 Ta 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.74879 0.74879 0.74879 1.00000
Al2 Al 0.25121 0.25121 0.25121 1.00000
Ru1 Ru 0.37703 0.37703 0.37703 1.00000
Ru2 Ru 0.87285 0.87285 0.87285 1.00000
Ru3 Ru 0.12715 0.12715 0.12715 1.00000
Ru4 Ru 0.62297 0.62297 0.62297 1.00000
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