Li5Al3
Alexandria ALEXAlex-ID: agm101090547 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5_83_spg194
Li3Al2 Li2Al
2025-04-06 13:35:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101090547).
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 agm101090547
data_agm101090547
_cell_length_a 4.96812
_cell_length_b 4.96812
_cell_length_c 12.54589
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 268.17434
_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 0.66667 0.33333 0.93805 1.00000
Li2 Li 0.33333 0.66667 0.43805 1.00000
Li3 Li 0.33333 0.66667 0.06195 1.00000
Li4 Li 0.66667 0.33333 0.56195 1.00000
Li5 Li 0.83619 0.16381 0.75000 1.00000
Li6 Li 0.32761 0.16381 0.75000 1.00000
Li7 Li 0.83619 0.67239 0.75000 1.00000
Li8 Li 0.16381 0.83619 0.25000 1.00000
Li9 Li 0.67239 0.83619 0.25000 1.00000
Li10 Li 0.16381 0.32761 0.25000 1.00000
Al1 Al 0.66667 0.33333 0.35545 1.00000
Al2 Al 0.33333 0.66667 0.85545 1.00000
Al3 Al 0.33333 0.66667 0.64455 1.00000
Al4 Al 0.66667 0.33333 0.14455 1.00000
Al5 Al 0.00000 0.00000 0.00000 1.00000
Al6 Al 0.00000 0.00000 0.50000 1.00000
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