AuI
Alexandria ALEXAlex-ID: agm079684346 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_11745_spg146
AuI
2025-02-02 06:50:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079684346).
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 agm079684346
data_agm079684346
_cell_length_a 11.77409
_cell_length_b 11.76578
_cell_length_c 11.77479
_cell_angle_alpha 109.39251
_cell_angle_beta 109.50923
_cell_angle_gamma 109.49981
_cell_volume 1255.86762
_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 0.35765 0.61066 0.75159 1.00000
Au2 Au 0.14248 0.88952 0.24813 1.00000
Au3 Au 0.25312 0.64132 0.39633 1.00000
Au4 Au 0.74661 0.85814 0.10443 1.00000
Au5 Au 0.39352 0.75280 0.14257 1.00000
Au6 Au 0.10640 0.24638 0.35708 1.00000
Au7 Au 0.13980 0.38902 0.75174 1.00000
Au8 Au 0.36076 0.11125 0.24767 1.00000
Au9 Au 0.25287 0.86391 0.61320 1.00000
Au10 Au 0.74747 0.63718 0.88703 1.00000
Au11 Au 0.61177 0.74785 0.35913 1.00000
Au12 Au 0.88762 0.25185 0.14122 1.00000
I1 I 0.48083 0.46413 0.72884 1.00000
I2 I 0.27177 0.03602 0.51818 1.00000
I3 I 0.01350 0.74349 0.97816 1.00000
I4 I 0.23477 0.75756 0.77249 1.00000
I5 I 0.98293 0.51895 0.25613 1.00000
I6 I 0.76766 0.73182 0.24821 1.00000
I7 I 0.72805 0.98667 0.96284 1.00000
I8 I 0.52319 0.76371 0.53586 1.00000
I9 I 0.53798 0.02282 0.26730 1.00000
I10 I 0.96528 0.22757 0.48590 1.00000
I11 I 0.24711 0.26444 0.22774 1.00000
I12 I 0.24687 0.48292 0.01820 1.00000
