Ba3GaSi2
Alexandria ALEXAlex-ID: agm005673891 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2103_spg64
Ba3(GaSi)2 Ba8Ga7 BaSi
2023-08-25 01:15:59.060832
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673891).
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 agm005673891
data_agm005673891
_cell_length_a 8.77422
_cell_length_b 10.05825
_cell_length_c 10.88498
_cell_angle_alpha 90.00000
_cell_angle_beta 116.96197
_cell_angle_gamma 90.00000
_cell_volume 856.22140
_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 0.27469 0.90303 0.04467 1.00000
Ba2 Ba 0.22531 0.40303 0.45533 1.00000
Ba3 Ba 0.72531 0.09697 0.95533 1.00000
Ba4 Ba 0.77469 0.59697 0.54467 1.00000
Ba5 Ba 0.41222 0.53293 0.14959 1.00000
Ba6 Ba 0.08778 0.03293 0.35041 1.00000
Ba7 Ba 0.58778 0.46707 0.85041 1.00000
Ba8 Ba 0.91222 0.96707 0.64959 1.00000
Ba9 Ba 0.88718 0.68782 0.17812 1.00000
Ba10 Ba 0.61282 0.18782 0.32188 1.00000
Ba11 Ba 0.11282 0.31218 0.82188 1.00000
Ba12 Ba 0.38718 0.81218 0.67812 1.00000
Ga1 Ga 0.49557 0.88897 0.41448 1.00000
Ga2 Ga 0.00443 0.38897 0.08552 1.00000
Ga3 Ga 0.50443 0.11103 0.58552 1.00000
Ga4 Ga 0.99557 0.61103 0.91448 1.00000
Si1 Si 0.69188 0.86549 0.31111 1.00000
Si2 Si 0.80812 0.36549 0.18889 1.00000
Si3 Si 0.30812 0.13451 0.68889 1.00000
Si4 Si 0.19188 0.63451 0.81111 1.00000
Si5 Si 0.29941 0.70620 0.36389 1.00000
Si6 Si 0.20059 0.20620 0.13611 1.00000
Si7 Si 0.70059 0.29380 0.63611 1.00000
Si8 Si 0.79941 0.79380 0.86389 1.00000
