Nb2H3Ru
Alexandria ALEXAlex-ID: agm007377318 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1716_spg2
NbHRu3 Nb3Ru5 NbH2
2025-05-27 15:53:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007377318).
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}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007377318
data_agm007377318
_cell_length_a 5.16430
_cell_length_b 5.16430
_cell_length_c 5.14755
_cell_angle_alpha 80.28717
_cell_angle_beta 99.71283
_cell_angle_gamma 59.64049
_cell_volume 111.43381
_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 0.00000 0.00000 0.50000 1.00000
Nb2 Nb 0.50000 0.50000 0.00000 1.00000
Nb3 Nb 0.82930 0.82930 0.00000 1.00000
Nb4 Nb 0.17070 0.17070 0.00000 1.00000
H1 H 0.58180 0.07760 0.26876 1.00000
H2 H 0.72884 0.27116 0.72567 1.00000
H3 H 0.41820 0.92240 0.73124 1.00000
H4 H 0.07760 0.58180 0.73124 1.00000
H5 H 0.92240 0.41820 0.26876 1.00000
H6 H 0.27116 0.72884 0.27433 1.00000
Ru1 Ru 0.33396 0.33396 0.50000 1.00000
Ru2 Ru 0.66604 0.66604 0.50000 1.00000
Get direct link