Re2TcRu6
Alexandria ALEXAlex-ID: agm005772125 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2761_spg191
ReTcRu2 TcRu ReRu3
2023-07-10 12:44:53.499990
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772125).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005772125
data_agm005772125
_cell_length_a 5.40289
_cell_length_b 7.92438
_cell_length_c 7.92438
_cell_angle_alpha 56.13751
_cell_angle_beta 70.01569
_cell_angle_gamma 70.01569
_cell_volume 259.73917
_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 0.08331 0.68081 0.65260 1.00000
Re2 Re 0.41669 0.34740 0.31919 1.00000
Re3 Re 0.91669 0.31919 0.34740 1.00000
Re4 Re 0.58331 0.65260 0.68081 1.00000
Tc1 Tc 0.25000 0.98634 0.01366 1.00000
Tc2 Tc 0.75000 0.01366 0.98634 1.00000
Ru1 Ru 0.50758 0.66618 0.33355 1.00000
Ru2 Ru 0.99242 0.66645 0.33382 1.00000
Ru3 Ru 0.49242 0.33382 0.66645 1.00000
Ru4 Ru 0.00758 0.33355 0.66618 1.00000
Ru5 Ru 0.82550 0.00047 0.33330 1.00000
Ru6 Ru 0.67450 0.66670 0.99953 1.00000
Ru7 Ru 0.17450 0.99953 0.66670 1.00000
Ru8 Ru 0.32550 0.33330 0.00047 1.00000
Ru9 Ru 0.15887 0.66711 0.99978 1.00000
Ru10 Ru 0.34113 0.00022 0.33289 1.00000
Ru11 Ru 0.84113 0.33289 0.00022 1.00000
Ru12 Ru 0.65887 0.99978 0.66711 1.00000
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