ZrAl2GaRu4
Alexandria ALEXAlex-ID: agm037422751 · 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_43_spg5
ZrAl5Ru6 ZrAl3Ru4 ZrGa2Ru3
2024-10-15 18:50:39.729871
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm037422751).
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 agm037422751
data_agm037422751
_cell_length_a 7.51771
_cell_length_b 7.51771
_cell_length_c 7.51771
_cell_angle_alpha 33.90827
_cell_angle_beta 33.90827
_cell_angle_gamma 33.90827
_cell_volume 117.84437
_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
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.74941 0.74941 0.74941 1.00000
Al2 Al 0.25059 0.25059 0.25059 1.00000
Ga1 Ga 0.50000 0.50000 0.50000 1.00000
Ru1 Ru 0.37886 0.37886 0.37886 1.00000
Ru2 Ru 0.87100 0.87100 0.87100 1.00000
Ru3 Ru 0.12900 0.12900 0.12900 1.00000
Ru4 Ru 0.62114 0.62114 0.62114 1.00000
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