Ba2SiBr
Alexandria ALEXAlex-ID: agm005754238 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_434_spg63
Ba3SiBr2 BaSi
2023-07-13 12:34:00.466002
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754238).
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 agm005754238
data_agm005754238
_cell_length_a 4.16269
_cell_length_b 4.67841
_cell_length_c 16.60887
_cell_angle_alpha 98.09651
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 320.22977
_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 0.75000 0.67840 0.35680 1.00000
Ba2 Ba 0.25000 0.32160 0.64320 1.00000
Ba3 Ba 0.75000 0.94133 0.88265 1.00000
Ba4 Ba 0.25000 0.05867 0.11735 1.00000
Si1 Si 0.25000 0.48003 0.96006 1.00000
Si2 Si 0.75000 0.51997 0.03994 1.00000
Br1 Br 0.25000 0.21448 0.42896 1.00000
Br2 Br 0.75000 0.78552 0.57104 1.00000
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