NbH4Ru
Alexandria ALEXAlex-ID: agm096096908 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1_spg15
NbH4Ru3 NbH2 H2
2025-05-26 23:10:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096096908).
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
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# CIF generated by HEAS from Alexandria entry agm096096908
data_agm096096908
_cell_length_a 4.35369
_cell_length_b 4.38633
_cell_length_c 5.47652
_cell_angle_alpha 113.39052
_cell_angle_beta 113.56169
_cell_angle_gamma 89.78004
_cell_volume 86.48308
_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 0.54734 0.51359 0.05421 1.00000
Nb2 Nb 0.79492 0.27459 0.58488 1.00000
H1 H 0.60466 0.96407 0.95692 1.00000
H2 H 0.94284 0.89749 0.32349 1.00000
H3 H 0.41284 0.41158 0.32878 1.00000
H4 H 0.38375 0.23563 0.64811 1.00000
H5 H 0.40525 0.88538 0.30958 1.00000
H6 H 0.95422 0.40508 0.99053 1.00000
H7 H 0.95152 0.40591 0.33952 1.00000
H8 H 0.15407 0.67989 0.81560 1.00000
Ru1 Ru 0.04686 0.03143 0.05884 1.00000
Ru2 Ru 0.30173 0.79538 0.58953 1.00000
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