Nb2FeH2
Alexandria ALEXAlex-ID: agm007281116 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_18_spg15
NbFe2 NbH2 NbH
2025-04-29 16:14:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007281116).
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 agm007281116
data_agm007281116
_cell_length_a 4.72004
_cell_length_b 5.40270
_cell_length_c 5.40524
_cell_angle_alpha 97.03741
_cell_angle_beta 112.31341
_cell_angle_gamma 115.46604
_cell_volume 108.17990
_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 0.91659 0.58679 0.74003 1.00000
Nb2 Nb 0.73363 0.76226 0.23528 1.00000
Nb3 Nb 0.26637 0.23774 0.76472 1.00000
Nb4 Nb 0.08341 0.41321 0.25997 1.00000
Fe1 Fe 0.61670 0.89400 0.76805 1.00000
Fe2 Fe 0.38330 0.10600 0.23195 1.00000
H1 H 0.28222 0.74858 0.14337 1.00000
H2 H 0.16941 0.80152 0.53870 1.00000
H3 H 0.71778 0.25142 0.85663 1.00000
H4 H 0.83059 0.19848 0.46130 1.00000
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