NbH3Ru
Alexandria ALEXAlex-ID: agm078946095 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_206_spg19
NbH4Ru3 NbH2 H2
2025-05-26 21:35:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078946095).
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 agm078946095
data_agm078946095
_cell_length_a 5.23469
_cell_length_b 5.20105
_cell_length_c 5.86108
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 159.57303
_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 0.48539 0.50878 0.25000 1.00000
Nb2 Nb 0.51461 0.49122 0.75000 1.00000
Nb3 Nb 0.98539 0.99122 0.75000 1.00000
Nb4 Nb 0.01461 0.00878 0.25000 1.00000
H1 H 0.23550 0.77179 0.03935 1.00000
H2 H 0.76450 0.22821 0.96065 1.00000
H3 H 0.73550 0.72821 0.96065 1.00000
H4 H 0.26450 0.27179 0.03935 1.00000
H5 H 0.26450 0.27179 0.46065 1.00000
H6 H 0.73550 0.72821 0.53935 1.00000
H7 H 0.76450 0.22821 0.53935 1.00000
H8 H 0.23550 0.77179 0.46065 1.00000
H9 H 0.85229 0.38427 0.25000 1.00000
H10 H 0.14771 0.61573 0.75000 1.00000
H11 H 0.35229 0.11573 0.75000 1.00000
H12 H 0.64771 0.88427 0.25000 1.00000
Ru1 Ru 0.00000 0.50000 0.00000 1.00000
Ru2 Ru 0.50000 0.00000 0.00000 1.00000
Ru3 Ru 0.50000 0.00000 0.50000 1.00000
Ru4 Ru 0.00000 0.50000 0.50000 1.00000
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