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Ag5(AuCl6)2

Alexandria ALEX

Alex-ID: agm003370370 · Space group: C2/m (#12)

Basic Information

Formula
Ag5(AuCl6)2
Alex-ID
agm003370370
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.25
ų
Cell a
7.5013
Å
Cell b
7.9576
Å
Cell c
9.2424
Å
α angle
104.97
°
β angle
90.00
°
γ angle
118.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(AuCl6)2
Ag
5.00 · 26.3%
Au
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.6531
eV/atom
Corrected total energy
-48.2668
eV
Raw total energy
-48.2668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_45_spg12

Decomposition

Ag3Cl4 AgAuCl4

Computed at

2022-02-06 17:36:08.648561

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: agm003370370).

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 agm003370370
data_agm003370370
_cell_length_a     7.50126
_cell_length_b     7.95764
_cell_length_c     9.24240
_cell_angle_alpha  104.96676
_cell_angle_beta   90.00000
_cell_angle_gamma  118.12027
_cell_volume       465.24906
_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
  Ag1 Ag 0.30608 0.61215 0.62404 1.00000
  Ag2 Ag 0.29814 0.59628 0.26733 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.70186 0.40372 0.73267 1.00000
  Ag5 Ag 0.69392 0.38785 0.37596 1.00000
  Au1 Au 0.75560 1.00000 1.00000 1.00000
  Au2 Au 0.24440 0.00000 0.00000 1.00000
  Cl1 Cl 0.96729 0.93457 0.18653 1.00000
  Cl2 Cl 0.08254 0.65921 0.86058 1.00000
  Cl3 Cl 0.57667 0.65921 0.86058 1.00000
  Cl4 Cl 0.10713 0.72889 0.46314 1.00000
  Cl5 Cl 0.62175 0.72889 0.46314 1.00000
  Cl6 Cl 0.53560 0.07119 0.82282 1.00000
  Cl7 Cl 0.46440 0.92881 0.17718 1.00000
  Cl8 Cl 0.89287 0.27111 0.53686 1.00000
  Cl9 Cl 0.37825 0.27111 0.53686 1.00000
  Cl10 Cl 0.91746 0.34079 0.13942 1.00000
  Cl11 Cl 0.42333 0.34079 0.13942 1.00000
  Cl12 Cl 0.03271 0.06543 0.81347 1.00000
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