Cu2AuCl6
Alexandria ALEXAlex-ID: agm005659032 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2078_spg72
CuAuCl4 CuCl2
2023-07-06 21:00:30.801907
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659032).
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 agm005659032
data_agm005659032
_cell_length_a 7.29495
_cell_length_b 9.97221
_cell_length_c 9.97221
_cell_angle_alpha 113.76585
_cell_angle_beta 111.46965
_cell_angle_gamma 111.46966
_cell_volume 492.92602
_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
Cu1 Cu 0.22590 0.32112 0.17841 1.00000
Cu2 Cu 0.27410 0.82159 0.67888 1.00000
Cu3 Cu 0.77410 0.67888 0.82159 1.00000
Cu4 Cu 0.72590 0.17841 0.32112 1.00000
Au1 Au 0.25000 0.74991 0.25009 1.00000
Au2 Au 0.75000 0.25009 0.74991 1.00000
Cl1 Cl 0.51711 0.27647 0.22332 1.00000
Cl2 Cl 0.98289 0.77668 0.72353 1.00000
Cl3 Cl 0.48289 0.72353 0.77668 1.00000
Cl4 Cl 0.01711 0.22332 0.27647 1.00000
Cl5 Cl 0.96528 0.33599 0.63749 1.00000
Cl6 Cl 0.53472 0.36251 0.66401 1.00000
Cl7 Cl 0.03472 0.66401 0.36251 1.00000
Cl8 Cl 0.46528 0.63749 0.33599 1.00000
Cl9 Cl 0.99167 0.16399 0.86212 1.00000
Cl10 Cl 0.50833 0.13788 0.83601 1.00000
Cl11 Cl 0.00833 0.83601 0.13788 1.00000
Cl12 Cl 0.49167 0.86212 0.16399 1.00000
Get direct link