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Rb2Cu2AgCl6

Alexandria ALEX

Alex-ID: agm004573296 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Cu2AgCl6
Alex-ID
agm004573296
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.51
ų
Cell a
7.0768
Å
Cell b
7.5710
Å
Cell c
7.3447
Å
α angle
113.18
°
β angle
90.00
°
γ angle
117.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu2AgCl6
Rb
2.00 · 18.2%
Cu
2.00 · 18.2%
Ag
1.00 · 9.1%
Cl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-1.3383
eV/atom
Corrected total energy
-35.3507
eV
Raw total energy
-35.3507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
6.7129
Total magnetisation
0.2371
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Rb2AgCl3 Rb(CuCl2)2 AgCl

Computed at

2022-06-23 13:57:18.440256

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: agm004573296).

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 agm004573296
data_agm004573296
_cell_length_a     7.07681
_cell_length_b     7.57099
_cell_length_c     7.34467
_cell_angle_alpha  113.18078
_cell_angle_beta   90.00000
_cell_angle_gamma  117.86328
_cell_volume       311.50572
_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
  Rb1 Rb 0.72257 0.44514 0.19892 1.00000
  Rb2 Rb 0.27743 0.55486 0.80108 1.00000
  Cu1 Cu 0.94322 0.88644 0.78035 1.00000
  Cu2 Cu 0.05678 0.11356 0.21965 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.76319 0.52638 0.68761 1.00000
  Cl2 Cl 0.20384 0.90860 0.21692 1.00000
  Cl3 Cl 0.29524 0.09140 0.78308 1.00000
  Cl4 Cl 0.79616 0.09140 0.78308 1.00000
  Cl5 Cl 0.70476 0.90860 0.21692 1.00000
  Cl6 Cl 0.23681 0.47362 0.31239 1.00000
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