LiAlH4
Alexandria ALEXAlex-ID: agm099328634 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_85_spg15
Li3AlH6 AlH3
2025-05-26 22:36:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099328634).
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 agm099328634
data_agm099328634
_cell_length_a 3.54907
_cell_length_b 5.19613
_cell_length_c 6.48604
_cell_angle_alpha 103.39199
_cell_angle_beta 91.48488
_cell_angle_gamma 81.41338
_cell_volume 115.05066
_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 0.25472 0.30571 0.32023 1.00000
Li2 Li 0.91273 0.77806 0.67987 1.00000
Al1 Al 0.85626 0.85307 0.20926 1.00000
Al2 Al 0.31017 0.23024 0.79068 1.00000
H1 H 0.90702 0.64981 0.37122 1.00000
H2 H 0.25935 0.43352 0.62883 1.00000
H3 H 0.37921 0.90935 0.66898 1.00000
H4 H 0.78775 0.17397 0.33096 1.00000
H5 H 0.81661 0.20554 0.78184 1.00000
H6 H 0.85663 0.75191 0.95431 1.00000
H7 H 0.34993 0.87761 0.21814 1.00000
H8 H 0.30962 0.33121 0.04568 1.00000
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