Li2NbGaH8
Alexandria ALEXAlex-ID: agm007259402 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_302_spg2
LiGaH4 LiNbH6 LiH NbGa3
2024-02-09 08:34:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007259402).
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 agm007259402
data_agm007259402
_cell_length_a 5.34756
_cell_length_b 5.34756
_cell_length_c 5.05880
_cell_angle_alpha 102.14446
_cell_angle_beta 102.14446
_cell_angle_gamma 43.43493
_cell_volume 96.87661
_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 0.29072 0.29072 0.73125 1.00000
Li2 Li 0.70928 0.70928 0.26875 1.00000
Nb1 Nb 0.00000 0.00000 0.50000 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
H1 H 0.14907 0.64073 0.18046 1.00000
H2 H 0.35927 0.85093 0.81954 1.00000
H3 H 0.16051 0.16051 0.34775 1.00000
H4 H 0.85093 0.35927 0.81954 1.00000
H5 H 0.64073 0.14907 0.18046 1.00000
H6 H 0.83949 0.83949 0.65225 1.00000
H7 H 0.56532 0.56532 0.46438 1.00000
H8 H 0.43468 0.43468 0.53562 1.00000
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