Nb2H5
Alexandria ALEXAlex-ID: agm006244698 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5_166_spg15
NbH2 H2
2024-04-22 07:22:30.394268
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006244698).
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 agm006244698
data_agm006244698
_cell_length_a 5.68926
_cell_length_b 5.68926
_cell_length_c 5.68926
_cell_angle_alpha 133.89650
_cell_angle_beta 131.34463
_cell_angle_gamma 69.27123
_cell_volume 97.76018
_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 0.64047 0.38122 0.25925 1.00000
Nb2 Nb 0.35953 0.61878 0.74075 1.00000
Nb3 Nb 0.12197 0.88122 0.24075 1.00000
Nb4 Nb 0.87803 0.11878 0.75925 1.00000
H1 H 0.24047 0.08127 0.15919 1.00000
H2 H 0.75953 0.91873 0.84081 1.00000
H3 H 0.92208 0.58127 0.34081 1.00000
H4 H 0.07792 0.41873 0.65919 1.00000
H5 H 0.74352 0.49352 0.75000 1.00000
H6 H 0.25648 0.00648 0.75000 1.00000
H7 H 0.25648 0.50648 0.25000 1.00000
H8 H 0.74352 0.99352 0.25000 1.00000
H9 H 0.50000 0.75000 0.25000 1.00000
H10 H 0.50000 0.25000 0.75000 1.00000
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