Mo2RuRh5
Alexandria ALEXAlex-ID: agm003473002 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_411_spg63
MoRuRh2 MoRh3
2022-02-21 05:19:32.580543
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003473002).
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 agm003473002
data_agm003473002
_cell_length_a 4.26632
_cell_length_b 5.02023
_cell_length_c 12.62242
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 115.14512
_cell_volume 244.72650
_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 0.77430 0.54860 0.38111 1.00000
Mo2 Mo 0.77430 0.54860 0.11889 1.00000
Mo3 Mo 0.22570 0.45140 0.61889 1.00000
Mo4 Mo 0.22570 0.45140 0.88111 1.00000
Ru1 Ru 0.74156 0.48312 0.75000 1.00000
Ru2 Ru 0.25844 0.51688 0.25000 1.00000
Rh1 Rh 0.91673 0.83346 0.91119 1.00000
Rh2 Rh 0.91673 0.83346 0.58881 1.00000
Rh3 Rh 0.38660 0.77321 0.44217 1.00000
Rh4 Rh 0.38660 0.77321 0.05783 1.00000
Rh5 Rh 0.55564 0.11128 0.25000 1.00000
Rh6 Rh 0.44436 0.88872 0.75000 1.00000
Rh7 Rh 0.61340 0.22679 0.55783 1.00000
Rh8 Rh 0.61340 0.22679 0.94217 1.00000
Rh9 Rh 0.08327 0.16654 0.08881 1.00000
Rh10 Rh 0.08327 0.16654 0.41119 1.00000
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