Ba2Si3
Alexandria ALEXAlex-ID: agm005506065 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_55_spg43
Ba3Si4 Ba3Si5
2023-03-20 12:59:28.240407
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506065).
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 agm005506065
data_agm005506065
_cell_length_a 9.80850
_cell_length_b 8.75434
_cell_length_c 6.24554
_cell_angle_alpha 79.76048
_cell_angle_beta 61.43929
_cell_angle_gamma 38.80023
_cell_volume 276.03527
_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 0.38021 0.52229 0.27171 1.00000
Ba2 Ba 0.82579 0.27171 0.52229 1.00000
Ba3 Ba 0.72771 0.86979 0.42421 1.00000
Ba4 Ba 0.97829 0.42421 0.86979 1.00000
Si1 Si 0.29237 0.46992 0.84035 1.00000
Si2 Si 0.39735 0.84035 0.46992 1.00000
Si3 Si 0.78008 0.95763 0.85265 1.00000
Si4 Si 0.40965 0.85265 0.95763 1.00000
Si5 Si 0.10428 0.89572 0.89572 1.00000
Si6 Si 0.35428 0.14572 0.14572 1.00000
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