Navigation

HEAS Data Platform · Materials Science Database

Ag5(RuCl6)2

Alexandria ALEX

Alex-ID: agm005652693 · Space group: C2/m (#12)

Basic Information

Formula
Ag5(RuCl6)2
Alex-ID
agm005652693
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
485.47
ų
Cell a
7.2487
Å
Cell b
10.4032
Å
Cell c
8.0571
Å
α angle
113.52
°
β angle
116.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(RuCl6)2
Ag
5.00 · 26.3%
Ru
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.8173
eV/atom
Corrected total energy
-63.3821
eV
Raw total energy
-63.3821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
10.8858
Total magnetisation
2.3023
μB

Additional Information

Prototype ID

A2B5C12_230_spg12

Decomposition

Ag2RuCl6 RuCl3 AgCl

Computed at

2023-06-23 06:59:09.870334

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: agm005652693).

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 agm005652693
data_agm005652693
_cell_length_a     7.24870
_cell_length_b     10.40319
_cell_length_c     8.05714
_cell_angle_alpha  113.51778
_cell_angle_beta   116.73284
_cell_angle_gamma  90.00000
_cell_volume       485.46947
_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 0.71501 0.43233 0.43002 1.00000
  Ag2 Ag 0.61575 0.72042 0.23149 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.38425 0.27958 0.76851 1.00000
  Ag5 Ag 0.28499 0.56767 0.56998 1.00000
  Ru1 Ru 0.24900 1.00000 1.00000 1.00000
  Ru2 Ru 0.75100 0.00000 0.00000 1.00000
  Cl1 Cl 0.89347 0.85937 0.78693 1.00000
  Cl2 Cl 0.85226 0.86121 0.17892 1.00000
  Cl3 Cl 0.32667 0.86121 0.17892 1.00000
  Cl4 Cl 0.89144 0.55785 0.28970 1.00000
  Cl5 Cl 0.39826 0.55785 0.28970 1.00000
  Cl6 Cl 0.60829 0.13819 0.21658 1.00000
  Cl7 Cl 0.39171 0.86181 0.78342 1.00000
  Cl8 Cl 0.10856 0.44215 0.71030 1.00000
  Cl9 Cl 0.60174 0.44215 0.71030 1.00000
  Cl10 Cl 0.14774 0.13879 0.82108 1.00000
  Cl11 Cl 0.67333 0.13879 0.82108 1.00000
  Cl12 Cl 0.10653 0.14063 0.21307 1.00000
Get direct link