MoIrRu3
Alexandria ALEXAlex-ID: agm005771985 · 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
ABC3_688_spg12
MoIrRu2 Ru
2023-07-04 18:16:21.907772
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005771985).
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 agm005771985
data_agm005771985
_cell_length_a 5.24979
_cell_length_b 5.24980
_cell_length_c 5.11193
_cell_angle_alpha 59.10381
_cell_angle_beta 59.10381
_cell_angle_gamma 60.00000
_cell_volume 98.25105
_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
Mo1 Mo 0.47500 0.47500 0.57500 1.00000
Ir1 Ir 0.97499 0.97499 0.07503 1.00000
Ru1 Ru 0.47500 0.97501 0.57499 1.00000
Ru2 Ru 0.97501 0.47500 0.57499 1.00000
Ru3 Ru 0.97501 0.97501 0.57499 1.00000
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