Ba2LiAlIn2
Alexandria ALEXAlex-ID: agm046516587 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_333_spg72
Li3Al2 Ba3In5 Ba5Al5In BaIn
2025-01-02 16:10:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm046516587).
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 agm046516587
data_agm046516587
_cell_length_a 9.39629
_cell_length_b 9.39629
_cell_length_c 9.39629
_cell_angle_alpha 135.91841
_cell_angle_beta 136.48173
_cell_angle_gamma 63.67229
_cell_volume 392.18580
_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
Ba1 Ba 0.65987 0.40909 0.74922 1.00000
Ba2 Ba 0.34013 0.59091 0.25078 1.00000
Ba3 Ba 0.84013 0.08934 0.24922 1.00000
Ba4 Ba 0.15987 0.91066 0.75078 1.00000
Li1 Li 0.75000 0.50000 0.25000 1.00000
Li2 Li 0.25000 0.50000 0.75000 1.00000
Al1 Al 0.75000 0.00000 0.75000 1.00000
Al2 Al 0.25000 0.00000 0.25000 1.00000
In1 In 0.59594 0.85335 0.25741 1.00000
In2 In 0.09594 0.33853 0.24259 1.00000
In3 In 0.90406 0.66147 0.75741 1.00000
In4 In 0.40406 0.14665 0.74259 1.00000
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