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Cu2AuCl6

Alexandria ALEX

Alex-ID: agm005659032 · Space group: Ibam (#72)

Basic Information

Formula
Cu2AuCl6
Alex-ID
agm005659032
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
492.93
ų
Cell a
7.2949
Å
Cell b
9.9722
Å
Cell c
9.9722
Å
α angle
113.77
°
β angle
111.47
°
γ angle
111.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2AuCl6
Cu
4.00 · 22.2%
Au
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.7565
eV/atom
Corrected total energy
-51.8575
eV
Raw total energy
-51.8575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
17.8934
Total magnetisation
2.1004
μB

Additional Information

Prototype ID

AB2C6_2078_spg72

Decomposition

CuAuCl4 CuCl2

Computed at

2023-07-06 21:00:30.801907

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659032).

Reference

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

BibTeX
@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…

Style: Ball & Stick
Raw CIF Data
# 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
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