Li3GaH6
Alexandria ALEXAlex-ID: agm079384967 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_3227_spg1
LiGaH4 LiH
2025-06-14 11:11:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079384967).
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 agm079384967
data_agm079384967
_cell_length_a 4.99753
_cell_length_b 4.92701
_cell_length_c 5.04602
_cell_angle_alpha 115.38300
_cell_angle_beta 70.07666
_cell_angle_gamma 100.85474
_cell_volume 105.40396
_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 0.87199 0.55253 0.02554 1.00000
Li2 Li 0.47405 0.05784 0.03649 1.00000
Li3 Li 0.19589 0.72710 0.52768 1.00000
Ga1 Ga 0.62254 0.48183 0.57752 1.00000
H1 H 0.12595 0.17234 0.81057 1.00000
H2 H 0.29858 0.66755 0.83225 1.00000
H3 H 0.00012 0.98687 0.29380 1.00000
H4 H 0.97907 0.08516 0.85330 1.00000
H5 H 0.85955 0.00360 0.26631 1.00000
H6 H 0.57227 0.26518 0.77656 1.00000
Get direct link