NbVH3
Alexandria ALEXAlex-ID: agm007409079 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_637_spg14
VH2 NbH
2025-05-28 01:11:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007409079).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007409079
data_agm007409079
_cell_length_a 5.88645
_cell_length_b 4.83633
_cell_length_c 5.95604
_cell_angle_alpha 90.00000
_cell_angle_beta 110.63963
_cell_angle_gamma 90.00000
_cell_volume 158.67845
_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 0.35833 0.74633 0.86361 1.00000
Nb2 Nb 0.64167 0.25367 0.13639 1.00000
Nb3 Nb 0.64167 0.24633 0.63639 1.00000
Nb4 Nb 0.35833 0.75367 0.36361 1.00000
V1 V 0.12611 0.24583 0.11432 1.00000
V2 V 0.87389 0.75417 0.88568 1.00000
V3 V 0.87389 0.74583 0.38568 1.00000
V4 V 0.12611 0.25417 0.61432 1.00000
H1 H 0.37174 0.00759 0.12047 1.00000
H2 H 0.62826 0.99241 0.87953 1.00000
H3 H 0.62826 0.50759 0.37953 1.00000
H4 H 0.37174 0.49241 0.62047 1.00000
H5 H 0.29911 0.36340 0.93027 1.00000
H6 H 0.70089 0.63660 0.06973 1.00000
H7 H 0.70089 0.86340 0.56973 1.00000
H8 H 0.29911 0.13660 0.43027 1.00000
H9 H 0.97729 0.10624 0.81388 1.00000
H10 H 0.02271 0.89376 0.18612 1.00000
H11 H 0.02271 0.60624 0.68612 1.00000
H12 H 0.97729 0.39376 0.31388 1.00000
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