Th3(OsRu2)2
Alexandria ALEXAlex-ID: agm005227266 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_47_spg2
Os2Ru ThRu
2023-05-07 21:18:54.987678
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227266).
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 agm005227266
data_agm005227266
_cell_length_a 5.22591
_cell_length_b 5.37860
_cell_length_c 13.62048
_cell_angle_alpha 88.90580
_cell_angle_beta 88.32047
_cell_angle_gamma 63.36423
_cell_volume 342.06135
_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
Th1 Th 0.34081 0.33707 0.79040 1.00000
Th2 Th 0.99665 0.00100 0.12487 1.00000
Th3 Th 0.66779 0.66953 0.45782 1.00000
Th4 Th 0.33221 0.33047 0.54218 1.00000
Th5 Th 0.00335 0.99900 0.87513 1.00000
Th6 Th 0.65919 0.66293 0.20960 1.00000
Os1 Os 0.50000 0.50000 0.00000 1.00000
Os2 Os 0.16347 0.16648 0.33381 1.00000
Os3 Os 0.83653 0.83352 0.66619 1.00000
Os4 Os 0.00000 0.50000 0.00000 1.00000
Ru1 Ru 0.66428 0.16611 0.33362 1.00000
Ru2 Ru 0.33572 0.83389 0.66638 1.00000
Ru3 Ru 0.32701 0.33116 0.16700 1.00000
Ru4 Ru 0.00000 0.00000 0.50000 1.00000
Ru5 Ru 0.67299 0.66884 0.83300 1.00000
Ru6 Ru 0.50000 0.00000 0.00000 1.00000
Ru7 Ru 0.16331 0.66567 0.33358 1.00000
Ru8 Ru 0.83669 0.33433 0.66642 1.00000
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