Nb2NiH5
Alexandria ALEXAlex-ID: agm006385486 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_193_spg107
NbNiH3 NbH2
2024-03-15 13:35:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006385486).
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 agm006385486
data_agm006385486
_cell_length_a 4.39055
_cell_length_b 4.39055
_cell_length_c 4.39055
_cell_angle_alpha 117.09506
_cell_angle_beta 117.09506
_cell_angle_gamma 95.10974
_cell_volume 62.20703
_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 0.25201 0.75201 0.50000 1.00000
Nb2 Nb 0.75201 0.25201 0.50000 1.00000
Ni1 Ni 0.99663 0.99663 0.00000 1.00000
H1 H 0.72888 0.72888 0.47901 1.00000
H2 H 0.72888 0.24987 0.00000 1.00000
H3 H 0.24987 0.72888 0.00000 1.00000
H4 H 0.24987 0.24987 0.52099 1.00000
H5 H 0.26495 0.26495 0.00000 1.00000
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