Nb2VH4
Alexandria ALEXAlex-ID: agm007288630 · Space group: I4_1/a (#88)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_4462_spg1
VH2 NbH
2024-02-09 04:38:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007288630).
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 agm007288630
data_agm007288630
_cell_length_a 5.61826
_cell_length_b 5.61826
_cell_length_c 5.61826
_cell_angle_alpha 121.42815
_cell_angle_beta 121.42815
_cell_angle_gamma 87.54368
_cell_volume 122.56883
_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 0.87500 0.12500 0.25000 1.00000
Nb2 Nb 0.87500 0.62500 0.75000 1.00000
Nb3 Nb 0.87500 0.12500 0.75000 1.00000
Nb4 Nb 0.37500 0.12500 0.25000 1.00000
V1 V 0.25000 0.75000 0.50000 1.00000
V2 V 0.50000 0.50000 0.00000 1.00000
H1 H 0.87513 0.82352 0.33670 1.00000
H2 H 0.46158 0.12487 0.94839 1.00000
H3 H 0.17648 0.51319 0.05161 1.00000
H4 H 0.26319 0.71158 0.83670 1.00000
H5 H 0.57352 0.73681 0.44839 1.00000
H6 H 0.28842 0.12513 0.55161 1.00000
H7 H 0.48681 0.53842 0.66330 1.00000
H8 H 0.87487 0.42648 0.16330 1.00000
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