NbV2H
Alexandria ALEXAlex-ID: agm005806516 · Space group: Cccm (#66)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_1157_spg66
V3H2 NbV2 NbH
2023-07-10 11:56:27.092965
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806516).
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 agm005806516
data_agm005806516
_cell_length_a 4.43558
_cell_length_b 4.48753
_cell_length_c 5.27987
_cell_angle_alpha 89.96607
_cell_angle_beta 114.83730
_cell_angle_gamma 89.99982
_cell_volume 95.37400
_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 0.86301 0.12125 0.95360 1.00000
Nb2 Nb 0.36301 0.62125 0.95360 1.00000
V1 V 0.17989 0.12134 0.61887 1.00000
V2 V 0.01460 0.62115 0.28833 1.00000
V3 V 0.71141 0.62135 0.61887 1.00000
V4 V 0.54613 0.12115 0.28832 1.00000
H1 H 0.36273 0.87125 0.45359 1.00000
H2 H 0.36331 0.37125 0.45360 1.00000
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