Ba3AlGa2
Alexandria ALEXAlex-ID: agm005676428 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2087_spg14
Ba2AlGa Ba3Al3Ga2 Ba8Ga7
2023-08-07 06:06:42.099447
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676428).
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 agm005676428
data_agm005676428
_cell_length_a 7.99605
_cell_length_b 10.73825
_cell_length_c 12.34475
_cell_angle_alpha 90.00000
_cell_angle_beta 120.49669
_cell_angle_gamma 90.00000
_cell_volume 913.32795
_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 0.30503 0.90693 0.09093 1.00000
Ba2 Ba 0.19497 0.40693 0.40907 1.00000
Ba3 Ba 0.69497 0.09307 0.90907 1.00000
Ba4 Ba 0.80503 0.59307 0.59093 1.00000
Ba5 Ba 0.45990 0.52458 0.17739 1.00000
Ba6 Ba 0.04010 0.02458 0.32261 1.00000
Ba7 Ba 0.54010 0.47542 0.82261 1.00000
Ba8 Ba 0.95990 0.97542 0.67739 1.00000
Ba9 Ba 0.85697 0.69266 0.13711 1.00000
Ba10 Ba 0.64303 0.19266 0.36289 1.00000
Ba11 Ba 0.14303 0.30734 0.86289 1.00000
Ba12 Ba 0.35697 0.80734 0.63711 1.00000
Al1 Al 0.50993 0.90750 0.43198 1.00000
Al2 Al 0.99007 0.40750 0.06802 1.00000
Al3 Al 0.49007 0.09250 0.56802 1.00000
Al4 Al 0.00993 0.59250 0.93198 1.00000
Ga1 Ga 0.73351 0.81442 0.35916 1.00000
Ga2 Ga 0.76649 0.31442 0.14084 1.00000
Ga3 Ga 0.26649 0.18558 0.64084 1.00000
Ga4 Ga 0.23351 0.68558 0.85916 1.00000
Ga5 Ga 0.34969 0.69978 0.35953 1.00000
Ga6 Ga 0.15031 0.19978 0.14047 1.00000
Ga7 Ga 0.65031 0.30022 0.64047 1.00000
Ga8 Ga 0.84969 0.80022 0.85953 1.00000
