Li(NbH3)2
Alexandria ALEXAlex-ID: agm098043221 · Space group: P4mm (#99)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_93_spg123
LiNbH6 NbH2 LiH
2025-04-29 22:57:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098043221).
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 agm098043221
data_agm098043221
_cell_length_a 2.98415
_cell_length_b 2.98415
_cell_length_c 7.78390
_cell_angle_alpha 89.98449
_cell_angle_beta 90.01551
_cell_angle_gamma 89.99927
_cell_volume 69.31680
_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
Li1 Li 0.50148 0.49852 0.70459 1.00000
Nb1 Nb 0.00185 0.99815 0.01575 1.00000
Nb2 Nb 0.00221 0.99779 0.39406 1.00000
H1 H 0.50195 0.49805 0.03634 1.00000
H2 H 0.50244 0.49756 0.45808 1.00000
H3 H 0.50173 0.99832 0.85307 1.00000
H4 H 0.50213 0.99782 0.21509 1.00000
H5 H 0.00168 0.49827 0.85307 1.00000
H6 H 0.00218 0.49787 0.21509 1.00000
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