NaNb(H3Ru)2
Alexandria ALEXAlex-ID: agm007464321 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1984_spg15
NbH2 NbHRu3 Na2H7Ru NbH3Ru2
2024-10-15 10:40:40.606318
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007464321).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007464321
data_agm007464321
_cell_length_a 6.60082
_cell_length_b 6.60082
_cell_length_c 4.60546
_cell_angle_alpha 78.58876
_cell_angle_beta 78.58876
_cell_angle_gamma 95.54346
_cell_volume 190.87466
_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
Na1 Na 0.58808 0.41192 0.25000 1.00000
Na2 Na 0.41192 0.58808 0.75000 1.00000
Nb1 Nb 0.89901 0.10099 0.25000 1.00000
Nb2 Nb 0.10099 0.89901 0.75000 1.00000
H1 H 0.35319 0.94443 0.41235 1.00000
H2 H 0.05557 0.64681 0.08765 1.00000
H3 H 0.64681 0.05557 0.58765 1.00000
H4 H 0.94443 0.35319 0.91235 1.00000
H5 H 0.25529 0.32652 0.22530 1.00000
H6 H 0.67348 0.74471 0.27470 1.00000
H7 H 0.74471 0.67348 0.77470 1.00000
H8 H 0.32652 0.25529 0.72530 1.00000
H9 H 0.61423 0.11933 0.06304 1.00000
H10 H 0.88067 0.38577 0.43696 1.00000
H11 H 0.38577 0.88067 0.93696 1.00000
H12 H 0.11933 0.61423 0.56304 1.00000
Ru1 Ru 0.08676 0.29534 0.60216 1.00000
Ru2 Ru 0.70466 0.91324 0.89784 1.00000
Ru3 Ru 0.91324 0.70466 0.39784 1.00000
Ru4 Ru 0.29534 0.08676 0.10216 1.00000
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