NbH4
Alexandria ALEXAlex-ID: agm076231671 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_2581_spg8
NbH2 H2
2025-05-28 19:37:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076231671).
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 agm076231671
data_agm076231671
_cell_length_a 3.09772
_cell_length_b 5.85304
_cell_length_c 6.12368
_cell_angle_alpha 78.49025
_cell_angle_beta 104.61742
_cell_angle_gamma 89.95869
_cell_volume 105.12203
_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 0.51704 0.01353 0.29014 1.00000
Nb2 Nb 0.21133 0.64856 0.67716 1.00000
Nb3 Nb 0.96226 0.52389 0.18085 1.00000
H1 H 0.93722 0.19521 0.13094 1.00000
H2 H 0.19274 0.07425 0.89924 1.00000
H3 H 0.11488 0.96899 0.48601 1.00000
H4 H 0.44058 0.08394 0.89603 1.00000
H5 H 0.73263 0.44179 0.71806 1.00000
H6 H 0.61302 0.70927 0.47916 1.00000
H7 H 0.13356 0.41116 0.52202 1.00000
H8 H 0.36889 0.45466 0.99419 1.00000
H9 H 0.80829 0.73250 0.87007 1.00000
H10 H 0.65799 0.07067 0.57351 1.00000
H11 H 0.54072 0.34409 0.33781 1.00000
H12 H 0.44752 0.73615 0.15043 1.00000
Get direct link