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Cu2AgCl6

Alexandria ALEX

Alex-ID: agm005654434 · Space group: P-1 (#2)

Basic Information

Formula
Cu2AgCl6
Alex-ID
agm005654434
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
465.39
ų
Cell a
6.3591
Å
Cell b
9.7173
Å
Cell c
10.5900
Å
α angle
71.84
°
β angle
55.37
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2AgCl6
Cu
4.00 · 22.2%
Ag
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.8115
eV/atom
Corrected total energy
-51.9950
eV
Raw total energy
-51.9950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0636
eV
DOS at Fermi level
15.1279
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_2077_spg2

Decomposition

Cu(AgCl3)2 CuCl2

Computed at

2023-07-07 00:44:57.968911

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: agm005654434).

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 agm005654434
data_agm005654434
_cell_length_a     6.35912
_cell_length_b     9.71730
_cell_length_c     10.58997
_cell_angle_alpha  71.84043
_cell_angle_beta   55.36832
_cell_angle_gamma  59.87318
_cell_volume       465.39140
_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 0.98531 0.68793 0.84056 1.00000
  Cu2 Cu 0.48519 0.18798 0.34053 1.00000
  Cu3 Cu 0.01469 0.31207 0.15944 1.00000
  Cu4 Cu 0.51481 0.81202 0.65947 1.00000
  Ag1 Ag 0.25003 0.24997 0.74996 1.00000
  Ag2 Ag 0.74997 0.75003 0.25004 1.00000
  Cl1 Cl 0.37274 0.67657 0.60289 1.00000
  Cl2 Cl 0.10737 0.45990 0.23156 1.00000
  Cl3 Cl 0.62726 0.32343 0.39711 1.00000
  Cl4 Cl 0.89263 0.54010 0.76844 1.00000
  Cl5 Cl 0.86249 0.80535 0.41465 1.00000
  Cl6 Cl 0.63748 0.69469 0.08538 1.00000
  Cl7 Cl 0.13751 0.19465 0.58535 1.00000
  Cl8 Cl 0.36252 0.30531 0.91462 1.00000
  Cl9 Cl 0.12722 0.82355 0.89705 1.00000
  Cl10 Cl 0.39252 0.04007 0.26852 1.00000
  Cl11 Cl 0.87278 0.17645 0.10295 1.00000
  Cl12 Cl 0.60748 0.95993 0.73148 1.00000
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