BaYBr4
Alexandria ALEXAlex-ID: agm002201617 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_167_spg15
Y2Br3 YBr3 BaBr2
2018-07-17 02:30:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201617).
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 agm002201617
data_agm002201617
_cell_length_a 6.78461
_cell_length_b 8.41943
_cell_length_c 8.56427
_cell_angle_alpha 113.99874
_cell_angle_beta 106.90691
_cell_angle_gamma 102.38639
_cell_volume 395.40111
_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
Y1 Y 0.25156 0.00156 0.00311 1.00000
Y2 Y 0.74844 0.99844 0.99689 1.00000
Ba1 Ba 0.38729 0.63723 0.27434 1.00000
Ba2 Ba 0.61271 0.36277 0.72566 1.00000
Br1 Br 0.01540 0.22543 0.87647 1.00000
Br2 Br 0.36100 0.65099 0.87651 1.00000
Br3 Br 0.98460 0.77457 0.12353 1.00000
Br4 Br 0.63900 0.34901 0.12349 1.00000
Br5 Br 0.36192 0.94299 0.66392 1.00000
Br6 Br 0.80186 0.72080 0.66400 1.00000
Br7 Br 0.63808 0.05701 0.33609 1.00000
Br8 Br 0.19814 0.27920 0.33600 1.00000
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