BaSi2
Alexandria ALEXAlex-ID: agm003200641 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_57_spg74
BaSi2
2021-12-03 05:17:15.237467
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003200641).
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 agm003200641
data_agm003200641
_cell_length_a 6.56871
_cell_length_b 6.56871
_cell_length_c 7.36210
_cell_angle_alpha 54.99204
_cell_angle_beta 54.99204
_cell_angle_gamma 39.08700
_cell_volume 158.89620
_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 0.68999 0.68999 0.67018 1.00000
Ba2 Ba 0.58779 0.58779 0.27426 1.00000
Si1 Si 0.93562 0.93562 0.06013 1.00000
Si2 Si 0.33205 0.33205 0.22124 1.00000
Si3 Si 0.94572 0.94572 0.72320 1.00000
Si4 Si 0.34216 0.34216 0.88432 1.00000
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