Ba3Si2Ag
Alexandria ALEXAlex-ID: agm005673737 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2100_spg14
BaSi BaAg
2023-08-24 23:26:16.375280
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673737).
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 agm005673737
data_agm005673737
_cell_length_a 6.60988
_cell_length_b 11.63147
_cell_length_c 11.20903
_cell_angle_alpha 90.00000
_cell_angle_beta 107.53988
_cell_angle_gamma 90.00000
_cell_volume 821.71403
_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 0.25931 0.89325 0.96958 1.00000
Ba2 Ba 0.24069 0.39325 0.53042 1.00000
Ba3 Ba 0.74069 0.10675 0.03042 1.00000
Ba4 Ba 0.75931 0.60675 0.46958 1.00000
Ba5 Ba 0.30917 0.53280 0.09765 1.00000
Ba6 Ba 0.19083 0.03280 0.40235 1.00000
Ba7 Ba 0.69083 0.46720 0.90235 1.00000
Ba8 Ba 0.80917 0.96720 0.59765 1.00000
Ba9 Ba 0.83539 0.77388 0.15604 1.00000
Ba10 Ba 0.66461 0.27388 0.34396 1.00000
Ba11 Ba 0.16461 0.22612 0.84396 1.00000
Ba12 Ba 0.33539 0.72612 0.65604 1.00000
Si1 Si 0.57461 0.99373 0.26940 1.00000
Si2 Si 0.92539 0.49373 0.23060 1.00000
Si3 Si 0.42539 0.00627 0.73060 1.00000
Si4 Si 0.07461 0.50627 0.76940 1.00000
Si5 Si 0.21462 0.62254 0.35901 1.00000
Si6 Si 0.28538 0.12254 0.14099 1.00000
Si7 Si 0.78538 0.37746 0.64099 1.00000
Si8 Si 0.71462 0.87746 0.85901 1.00000
Ag1 Ag 0.39444 0.79853 0.29237 1.00000
Ag2 Ag 0.10556 0.29853 0.20763 1.00000
Ag3 Ag 0.60556 0.20147 0.70763 1.00000
Ag4 Ag 0.89444 0.70147 0.79237 1.00000
