Pa3Mn7Ru2
Alexandria ALEXAlex-ID: agm024707478 · 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
A2B3C7_3_spg166
PaMn2 Mn PaRu
2025-05-17 02:15:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024707478).
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 agm024707478
data_agm024707478
_cell_length_a 5.00126
_cell_length_b 5.00126
_cell_length_c 9.02972
_cell_angle_alpha 73.94264
_cell_angle_beta 106.05736
_cell_angle_gamma 120.01129
_cell_volume 185.33304
_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
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Pa2 Pa 0.85809 0.14191 0.57440 1.00000
Pa3 Pa 0.14191 0.85809 0.42560 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.41471 0.08578 0.74379 1.00000
Mn3 Mn 0.91422 0.58529 0.74379 1.00000
Mn4 Mn 0.41465 0.58535 0.74353 1.00000
Mn5 Mn 0.58529 0.91422 0.25621 1.00000
Mn6 Mn 0.58535 0.41465 0.25647 1.00000
Mn7 Mn 0.08578 0.41471 0.25621 1.00000
Ru1 Ru 0.66644 0.33356 0.00082 1.00000
Ru2 Ru 0.33356 0.66644 0.99918 1.00000
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