Nb5H
Alexandria ALEXAlex-ID: agm078213623 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_1853_spg1
Nb13H2 Nb4H
2025-05-28 06:17:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078213623).
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 agm078213623
data_agm078213623
_cell_length_a 6.33291
_cell_length_b 6.33291
_cell_length_c 5.03146
_cell_angle_alpha 82.44374
_cell_angle_beta 97.55626
_cell_angle_gamma 76.06383
_cell_volume 191.33729
_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 0.76332 0.97603 0.94737 1.00000
Nb2 Nb 0.23668 0.02397 0.05263 1.00000
Nb3 Nb 0.97603 0.76332 0.55263 1.00000
Nb4 Nb 0.02397 0.23668 0.44737 1.00000
Nb5 Nb 0.42907 0.82203 0.64728 1.00000
Nb6 Nb 0.57093 0.17797 0.35272 1.00000
Nb7 Nb 0.82203 0.42907 0.85272 1.00000
Nb8 Nb 0.17797 0.57093 0.14728 1.00000
Nb9 Nb 0.62477 0.62477 0.25000 1.00000
Nb10 Nb 0.37523 0.37523 0.75000 1.00000
H1 H 0.00885 0.00885 0.75000 1.00000
H2 H 0.99115 0.99115 0.25000 1.00000
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