BaIBr
Alexandria ALEXAlex-ID: agm073455484 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7482_spg8
BaIBr
2024-12-20 21:43:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073455484).
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
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# CIF generated by HEAS from Alexandria entry agm073455484
data_agm073455484
_cell_length_a 10.16049
_cell_length_b 10.16049
_cell_length_c 8.33961
_cell_angle_alpha 84.51747
_cell_angle_beta 95.48253
_cell_angle_gamma 149.87719
_cell_volume 429.94878
_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 0.69008 0.30992 0.29341 1.00000
Ba2 Ba 0.02319 0.97681 0.65946 1.00000
Ba3 Ba 0.31061 0.68939 0.83723 1.00000
I1 I 0.84279 0.15721 0.56692 1.00000
I2 I 0.14875 0.85125 0.01547 1.00000
I3 I 0.52025 0.47975 0.37930 1.00000
Br1 Br 0.81682 0.18318 0.06610 1.00000
Br2 Br 0.18194 0.81806 0.53697 1.00000
Br3 Br 0.47762 0.52238 0.85895 1.00000
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