Nb2B(OsRu2)2
Alexandria ALEXAlex-ID: agm024657453 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_166_spg139
Nb2OsRu5 Nb3B2Ru5 Nb3Ru5 Os5Ru
2024-12-04 23:20:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024657453).
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 agm024657453
data_agm024657453
_cell_length_a 5.64895
_cell_length_b 5.64895
_cell_length_c 5.64895
_cell_angle_alpha 119.92943
_cell_angle_beta 119.92943
_cell_angle_gamma 90.12228
_cell_volume 127.59968
_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
Nb1 Nb 0.75000 0.25000 0.50000 1.00000
Nb2 Nb 0.25000 0.75000 0.50000 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
Os1 Os 0.73894 0.73894 0.00000 1.00000
Os2 Os 0.26106 0.26106 0.00000 1.00000
Ru1 Ru 0.73941 0.26059 0.00000 1.00000
Ru2 Ru 0.73941 0.73941 0.47882 1.00000
Ru3 Ru 0.26059 0.73941 0.00000 1.00000
Ru4 Ru 0.26059 0.26059 0.52118 1.00000
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