BaLaBr5
Alexandria ALEXAlex-ID: agm005236863 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_260_spg62
LaBr3 BaBr2
2023-05-11 05:57:41.473185
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236863).
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 agm005236863
data_agm005236863
_cell_length_a 7.82601
_cell_length_b 11.56892
_cell_length_c 12.47442
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1129.41476
_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 0.25000 0.51012 0.14329 1.00000
Ba2 Ba 0.75000 0.01012 0.35671 1.00000
Ba3 Ba 0.25000 0.98988 0.64329 1.00000
Ba4 Ba 0.75000 0.48988 0.85671 1.00000
La1 La 0.25000 0.13869 0.98722 1.00000
La2 La 0.75000 0.63869 0.51278 1.00000
La3 La 0.25000 0.36131 0.48722 1.00000
La4 La 0.75000 0.86131 0.01278 1.00000
Br1 Br 0.99641 0.33052 0.01427 1.00000
Br2 Br 0.50359 0.33052 0.01427 1.00000
Br3 Br 0.00194 0.01253 0.14115 1.00000
Br4 Br 0.49806 0.01253 0.14115 1.00000
Br5 Br 0.25000 0.26170 0.26726 1.00000
Br6 Br 0.75000 0.76170 0.23274 1.00000
Br7 Br 0.99806 0.51253 0.35885 1.00000
Br8 Br 0.50194 0.51253 0.35885 1.00000
Br9 Br 0.00359 0.83052 0.48573 1.00000
Br10 Br 0.49641 0.83052 0.48573 1.00000
Br11 Br 0.99641 0.16948 0.51427 1.00000
Br12 Br 0.50359 0.16948 0.51427 1.00000
Br13 Br 0.00194 0.48747 0.64115 1.00000
Br14 Br 0.49806 0.48747 0.64115 1.00000
Br15 Br 0.25000 0.23830 0.76726 1.00000
Br16 Br 0.75000 0.73830 0.73274 1.00000
Br17 Br 0.50194 0.98747 0.85885 1.00000
Br18 Br 0.99806 0.98747 0.85885 1.00000
Br19 Br 0.49641 0.66948 0.98573 1.00000
Br20 Br 0.00359 0.66948 0.98573 1.00000
