Ba2Al3Tl
Alexandria ALEXAlex-ID: agm017172592 · Space group: Fmmm (#69)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1832_spg69
BaAl4 BaAl2 BaTl
2025-04-13 12:20:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017172592).
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 agm017172592
data_agm017172592
_cell_length_a 7.01356
_cell_length_b 7.01356
_cell_length_c 9.62818
_cell_angle_alpha 66.09939
_cell_angle_beta 113.90061
_cell_angle_gamma 96.36516
_cell_volume 395.06306
_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 0.25008 0.25008 0.50000 1.00000
Ba2 Ba 0.25163 0.74837 0.00008 1.00000
Ba3 Ba 0.74992 0.74992 0.50000 1.00000
Ba4 Ba 0.74837 0.25163 0.99992 1.00000
Al1 Al 0.83783 0.67584 0.16226 1.00000
Al2 Al 0.67584 0.83783 0.83774 1.00000
Al3 Al 0.16217 0.32416 0.83774 1.00000
Al4 Al 0.32416 0.16217 0.16226 1.00000
Al5 Al 0.16193 0.83807 0.32371 1.00000
Al6 Al 0.83807 0.16193 0.67629 1.00000
Tl1 Tl 0.66694 0.33306 0.33360 1.00000
Tl2 Tl 0.33306 0.66694 0.66640 1.00000
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