Tc2H5Ru2
Alexandria ALEXAlex-ID: agm007308330 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_129_spg46
TcRu3 H8Ru3 Tc4H3
2024-03-05 13:11:51.834396
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007308330).
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 agm007308330
data_agm007308330
_cell_length_a 6.83709
_cell_length_b 6.83709
_cell_length_c 6.83709
_cell_angle_alpha 140.68166
_cell_angle_beta 134.02932
_cell_angle_gamma 62.05240
_cell_volume 143.92088
_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
Tc1 Tc 0.05842 0.62696 0.40512 1.00000
Tc2 Tc 0.94158 0.34669 0.56853 1.00000
Tc3 Tc 0.72184 0.12696 0.56853 1.00000
Tc4 Tc 0.27816 0.84669 0.40512 1.00000
H1 H 0.21882 0.20717 0.48692 1.00000
H2 H 0.78118 0.26810 0.98836 1.00000
H3 H 0.22026 0.70717 0.98836 1.00000
H4 H 0.77974 0.76810 0.48692 1.00000
H5 H 0.34969 0.10459 0.22493 1.00000
H6 H 0.65031 0.87524 0.75490 1.00000
H7 H 0.37966 0.60459 0.75490 1.00000
H8 H 0.62034 0.37524 0.22493 1.00000
H9 H 0.02326 0.00808 0.53133 1.00000
H10 H 0.97674 0.50808 0.98482 1.00000
Ru1 Ru 0.00000 0.98743 0.98743 1.00000
Ru2 Ru 0.50000 0.48743 0.98743 1.00000
Ru3 Ru 0.33417 0.23972 0.07390 1.00000
Ru4 Ru 0.66583 0.73972 0.90555 1.00000
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