NbH3Ru2
Alexandria ALEXAlex-ID: agm006458113 · 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
AB2C3_295_spg92
NbH3Ru2
2024-02-27 12:08:39.448681
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006458113).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006458113
data_agm006458113
_cell_length_a 8.58688
_cell_length_b 4.55703
_cell_length_c 5.33574
_cell_angle_alpha 89.99844
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 208.79094
_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 0.86524 0.74994 0.62305 1.00000
Nb2 Nb 0.63476 0.74994 0.12305 1.00000
Nb3 Nb 0.36524 0.25006 0.87695 1.00000
Nb4 Nb 0.13476 0.25006 0.37695 1.00000
H1 H 0.42391 0.75074 0.94110 1.00000
H2 H 0.07609 0.75074 0.44110 1.00000
H3 H 0.17266 0.49995 0.04111 1.00000
H4 H 0.32734 0.49995 0.54111 1.00000
H5 H 0.82771 0.99954 0.95860 1.00000
H6 H 0.67229 0.99954 0.45860 1.00000
H7 H 0.32771 0.00046 0.54140 1.00000
H8 H 0.17229 0.00046 0.04140 1.00000
H9 H 0.67266 0.50005 0.45889 1.00000
H10 H 0.82734 0.50005 0.95889 1.00000
H11 H 0.92391 0.24926 0.55890 1.00000
H12 H 0.57609 0.24926 0.05890 1.00000
Ru1 Ru 0.18811 0.75007 0.72897 1.00000
Ru2 Ru 0.31189 0.75007 0.22897 1.00000
Ru3 Ru 0.52039 0.74997 0.62543 1.00000
Ru4 Ru 0.97961 0.74997 0.12543 1.00000
Ru5 Ru 0.02039 0.25003 0.87457 1.00000
Ru6 Ru 0.47961 0.25003 0.37457 1.00000
Ru7 Ru 0.68811 0.24993 0.77103 1.00000
Ru8 Ru 0.81189 0.24993 0.27103 1.00000
