LiAlH4
Alexandria ALEXAlex-ID: agm003233183 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_470_spg14
Li3AlH6 AlH3
2021-12-10 20:39:33.224670
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003233183).
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 agm003233183
data_agm003233183
_cell_length_a 7.61268
_cell_length_b 4.71735
_cell_length_c 7.41352
_cell_angle_alpha 75.53670
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 257.79456
_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
Al1 Al 0.79994 0.80382 0.07223 1.00000
Al2 Al 0.29994 0.69618 0.42777 1.00000
Al3 Al 0.20006 0.19618 0.92777 1.00000
Al4 Al 0.70006 0.30382 0.57223 1.00000
H1 H 0.90552 0.58870 0.24211 1.00000
H2 H 0.40552 0.91130 0.25789 1.00000
H3 H 0.09448 0.41130 0.75789 1.00000
H4 H 0.59448 0.08870 0.74211 1.00000
H5 H 0.62383 0.63176 0.02752 1.00000
H6 H 0.12383 0.86824 0.47248 1.00000
H7 H 0.37617 0.36824 0.97248 1.00000
H8 H 0.87617 0.13176 0.52752 1.00000
H9 H 0.91941 0.88852 0.88535 1.00000
H10 H 0.41941 0.61148 0.61465 1.00000
H11 H 0.08059 0.11148 0.11465 1.00000
H12 H 0.58059 0.38852 0.38535 1.00000
H13 H 0.74138 0.09503 0.13532 1.00000
H14 H 0.24138 0.40497 0.36468 1.00000
H15 H 0.25862 0.90497 0.86468 1.00000
H16 H 0.75862 0.59503 0.63532 1.00000
Li1 Li 0.52969 0.26042 0.17781 1.00000
Li2 Li 0.02969 0.23958 0.32219 1.00000
Li3 Li 0.47031 0.73958 0.82219 1.00000
Li4 Li 0.97031 0.76042 0.67781 1.00000
