Zr5Ru3
Alexandria ALEXAlex-ID: agm005520596 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5_228_spg15
Zr3Ru2 Zr
2023-08-01 13:23:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005520596).
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 agm005520596
data_agm005520596
_cell_length_a 5.76973
_cell_length_b 8.08618
_cell_length_c 8.09878
_cell_angle_alpha 100.37392
_cell_angle_beta 114.63618
_cell_angle_gamma 65.50424
_cell_volume 312.52917
_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
Ru1 Ru 0.19662 0.17162 0.49705 1.00000
Ru2 Ru 0.25017 0.00001 0.00018 1.00000
Ru3 Ru 0.30085 0.49635 0.17127 1.00000
Ru4 Ru 0.69998 0.50365 0.82956 1.00000
Ru5 Ru 0.75069 0.99999 0.00068 1.00000
Ru6 Ru 0.80417 0.82837 0.50379 1.00000
Zr1 Zr 0.09451 0.70553 0.86315 1.00000
Zr2 Zr 0.24235 0.86195 0.29103 1.00000
Zr3 Zr 0.25065 0.50600 0.50627 1.00000
Zr4 Zr 0.25980 0.29013 0.86244 1.00000
Zr5 Zr 0.40466 0.86244 0.70594 1.00000
Zr6 Zr 0.59620 0.13755 0.29489 1.00000
Zr7 Zr 0.74105 0.70987 0.13841 1.00000
Zr8 Zr 0.75017 0.49400 0.49457 1.00000
Zr9 Zr 0.75847 0.13807 0.70982 1.00000
Zr10 Zr 0.90633 0.29447 0.13769 1.00000
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