AuCl
Alexandria ALEXAlex-ID: agm075999344 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_12115_spg2
AuCl
2025-03-13 19:00:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075999344).
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 agm075999344
data_agm075999344
_cell_length_a 7.99023
_cell_length_b 8.59607
_cell_length_c 12.05328
_cell_angle_alpha 80.10123
_cell_angle_beta 72.13412
_cell_angle_gamma 72.65131
_cell_volume 749.15370
_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 0.89717 0.78582 0.96188 1.00000
Au2 Au 0.10283 0.21418 0.03812 1.00000
Au3 Au 0.68428 0.11945 0.51937 1.00000
Au4 Au 0.31572 0.88055 0.48063 1.00000
Au5 Au 0.07635 0.50775 0.29532 1.00000
Au6 Au 0.92365 0.49225 0.70468 1.00000
Au7 Au 0.69320 0.56197 0.47681 1.00000
Au8 Au 0.30680 0.43803 0.52319 1.00000
Au9 Au 0.05593 0.99903 0.29586 1.00000
Au10 Au 0.94407 0.00097 0.70414 1.00000
Au11 Au 0.27910 0.50424 0.03066 1.00000
Au12 Au 0.72090 0.49576 0.96934 1.00000
Cl1 Cl 0.21630 0.42993 0.72688 1.00000
Cl2 Cl 0.63430 0.56000 0.67795 1.00000
Cl3 Cl 0.36570 0.44000 0.32205 1.00000
Cl4 Cl 0.78370 0.57007 0.27312 1.00000
Cl5 Cl 0.38364 0.21982 0.05265 1.00000
Cl6 Cl 0.83281 0.21403 0.00399 1.00000
Cl7 Cl 0.16719 0.78597 0.99601 1.00000
Cl8 Cl 0.61636 0.78018 0.94735 1.00000
Cl9 Cl 0.25498 0.90004 0.67915 1.00000
Cl10 Cl 0.36348 0.88672 0.28049 1.00000
Cl11 Cl 0.63652 0.11328 0.71951 1.00000
Cl12 Cl 0.74502 0.09996 0.32085 1.00000
