CeNb(H3Ru)2
Alexandria ALEXAlex-ID: agm007681663 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_29_spg148
NbHRu3 Nb3Ru5 CeH5Ru NbH2
2024-02-09 05:49:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007681663).
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 agm007681663
data_agm007681663
_cell_length_a 4.54528
_cell_length_b 4.54454
_cell_length_c 6.03428
_cell_angle_alpha 90.00824
_cell_angle_beta 67.90290
_cell_angle_gamma 119.98956
_cell_volume 97.24748
_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
Ce1 Ce 0.00000 0.50000 0.50000 1.00000
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
H1 H 0.89869 0.94930 0.69252 1.00000
H2 H 0.64258 0.59211 0.30724 1.00000
H3 H 0.64249 0.05056 0.30736 1.00000
H4 H 0.10131 0.05070 0.30748 1.00000
H5 H 0.35742 0.40789 0.69276 1.00000
H6 H 0.35751 0.94944 0.69264 1.00000
Ru1 Ru 0.41936 0.70967 0.87084 1.00000
Ru2 Ru 0.58064 0.29033 0.12916 1.00000
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