Hf2Nb5H2
Alexandria ALEXAlex-ID: agm007222777 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_744_spg2
Hf2H3 HfNb17 HfH
2025-05-29 00:14:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007222777).
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 agm007222777
data_agm007222777
_cell_length_a 4.85936
_cell_length_b 5.70210
_cell_length_c 5.65745
_cell_angle_alpha 94.60565
_cell_angle_beta 115.40084
_cell_angle_gamma 90.52926
_cell_volume 140.98231
_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
Hf1 Hf 0.90881 0.71874 0.84146 1.00000
Hf2 Hf 0.09119 0.28126 0.15854 1.00000
Nb1 Nb 0.78534 0.15435 0.54855 1.00000
Nb2 Nb 0.21466 0.84565 0.45145 1.00000
Nb3 Nb 0.34765 0.42360 0.72080 1.00000
Nb4 Nb 0.65235 0.57640 0.27920 1.00000
Nb5 Nb 0.50000 0.00000 0.00000 1.00000
H1 H 0.31793 0.78994 0.15444 1.00000
H2 H 0.68207 0.21006 0.84556 1.00000
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