Ag3BiBr6
Alexandria ALEXAlex-ID: agm005960787 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_853_spg12
BiBr3 AgBr
2023-09-07 10:05:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005960787).
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 agm005960787
data_agm005960787
_cell_length_a 8.14874
_cell_length_b 8.14514
_cell_length_c 8.15040
_cell_angle_alpha 60.47934
_cell_angle_beta 59.71338
_cell_angle_gamma 59.70648
_cell_volume 382.18125
_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
Ag1 Ag 0.50000 0.50000 0.00000 1.00000
Ag2 Ag 0.50000 0.00000 0.50000 1.00000
Ag3 Ag 0.50000 0.50000 0.50000 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.72413 0.77448 0.27221 1.00000
Br2 Br 0.27587 0.22552 0.72779 1.00000
Br3 Br 0.72773 0.27588 0.77096 1.00000
Br4 Br 0.27227 0.72412 0.22904 1.00000
Br5 Br 0.21786 0.74900 0.74834 1.00000
Br6 Br 0.78214 0.25100 0.25166 1.00000
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