Au3Br
Alexandria ALEXAlex-ID: agm005493033 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_38_spg59
AuBr Au
2023-03-18 09:12:32.962540
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005493033).
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 agm005493033
data_agm005493033
_cell_length_a 4.60530
_cell_length_b 5.66642
_cell_length_c 6.77721
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 176.85519
_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
Au1 Au 0.50000 0.00000 0.26342 1.00000
Au2 Au 0.00000 0.50000 0.73658 1.00000
Au3 Au 0.00000 0.75100 0.11127 1.00000
Au4 Au 0.00000 0.24900 0.11127 1.00000
Au5 Au 0.50000 0.25100 0.88873 1.00000
Au6 Au 0.50000 0.74900 0.88873 1.00000
Br1 Br 0.00000 0.00000 0.53773 1.00000
Br2 Br 0.50000 0.50000 0.46227 1.00000
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