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Ag2AuCl6

Alexandria ALEX

Alex-ID: agm005654497 · Space group: P2_1/c (#14)

Basic Information

Formula
Ag2AuCl6
Alex-ID
agm005654497
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
526.54
ų
Cell a
6.7049
Å
Cell b
6.8583
Å
Cell c
11.8279
Å
α angle
90.00
°
β angle
104.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2AuCl6
Ag
4.00 · 22.2%
Au
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.7410
eV/atom
Corrected total energy
-46.3436
eV
Raw total energy
-46.3436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_639_spg14

Decomposition

AgCl2 AgAuCl4

Computed at

2023-07-06 17:49:19.472124

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: agm005654497).

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 agm005654497
data_agm005654497
_cell_length_a     6.70486
_cell_length_b     6.85829
_cell_length_c     11.82793
_cell_angle_alpha  89.99999
_cell_angle_beta   104.51247
_cell_angle_gamma  90.00001
_cell_volume       526.54029
_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 0.97367 0.64943 0.83455 1.00000
  Ag2 Ag 0.52633 0.14943 0.66545 1.00000
  Ag3 Ag 0.47367 0.85057 0.33455 1.00000
  Ag4 Ag 0.02633 0.35057 0.16545 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.16136 0.02490 0.23390 1.00000
  Cl2 Cl 0.17432 0.28884 0.56509 1.00000
  Cl3 Cl 0.19378 0.33120 0.92254 1.00000
  Cl4 Cl 0.30622 0.83120 0.57746 1.00000
  Cl5 Cl 0.32568 0.78884 0.93491 1.00000
  Cl6 Cl 0.33864 0.52490 0.26610 1.00000
  Cl7 Cl 0.83864 0.97510 0.76610 1.00000
  Cl8 Cl 0.82568 0.71116 0.43491 1.00000
  Cl9 Cl 0.80622 0.66880 0.07746 1.00000
  Cl10 Cl 0.69378 0.16880 0.42254 1.00000
  Cl11 Cl 0.67432 0.21116 0.06509 1.00000
  Cl12 Cl 0.66136 0.47510 0.73390 1.00000
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