ReTc2Ru
Alexandria ALEXAlex-ID: agm005583992 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7527_spg62
Tc3Ru Re2Tc5Ru ReTcRu
2023-07-13 16:50:39.121383
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005583992).
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 agm005583992
data_agm005583992
_cell_length_a 4.37219
_cell_length_b 11.04941
_cell_length_c 4.79143
_cell_angle_alpha 89.99996
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 231.47469
_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
Re1 Re 0.93752 0.56220 0.08554 1.00000
Re2 Re 0.43752 0.43780 0.91446 1.00000
Re3 Re 0.43754 0.06220 0.41447 1.00000
Re4 Re 0.93754 0.93780 0.58553 1.00000
Tc1 Tc 0.93757 0.18821 0.58277 1.00000
Tc2 Tc 0.43757 0.81179 0.41723 1.00000
Tc3 Tc 0.43756 0.68821 0.91723 1.00000
Tc4 Tc 0.93756 0.31179 0.08277 1.00000
Tc5 Tc 0.43756 0.18693 0.91849 1.00000
Tc6 Tc 0.93757 0.81307 0.08151 1.00000
Tc7 Tc 0.93757 0.68693 0.58151 1.00000
Tc8 Tc 0.43757 0.31307 0.41849 1.00000
Ru1 Ru 0.93754 0.06264 0.08189 1.00000
Ru2 Ru 0.43754 0.93736 0.91811 1.00000
Ru3 Ru 0.43753 0.56264 0.41810 1.00000
Ru4 Ru 0.93753 0.43736 0.58190 1.00000
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