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Ag(RuCl4)3

Alexandria ALEX

Alex-ID: agm080734467 · Space group: R3 (#146)

Basic Information

Formula
Ag(RuCl4)3
Alex-ID
agm080734467
Elements
3
Sites
16
Space group
R3 (#146)
Crystal system
trigonal
Volume
451.26
ų
Cell a
8.2514
Å
Cell b
8.2588
Å
Cell c
8.7322
Å
α angle
110.51
°
β angle
110.66
°
γ angle
108.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(RuCl4)3
Ag
1.00 · 6.3%
Ru
3.00 · 18.8%
Cl
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.9145
eV/atom
Corrected total energy
-60.3578
eV
Raw total energy
-60.3578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
9.4947
Total magnetisation
5.0202
μB

Additional Information

Prototype ID

AB3C12_807_spg146

Decomposition

AgRuCl6 RuCl3

Computed at

2025-03-14 13:05:24

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: agm080734467).

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 agm080734467
data_agm080734467
_cell_length_a     8.25143
_cell_length_b     8.25878
_cell_length_c     8.73218
_cell_angle_alpha  110.50856
_cell_angle_beta   110.65653
_cell_angle_gamma  108.40631
_cell_volume       451.25967
_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 0.06142 0.12378 0.00344 1.00000
  Ru1 Ru 0.65865 0.27703 0.77788 1.00000
  Ru2 Ru 0.61796 0.52847 0.18109 1.00000
  Ru3 Ru 0.91111 0.56973 0.62578 1.00000
  Cl1 Cl 0.59893 0.76412 0.11487 1.00000
  Cl2 Cl 0.34852 0.47687 0.22987 1.00000
  Cl3 Cl 0.63803 0.51481 0.68453 1.00000
  Cl4 Cl 0.40945 0.26198 0.86171 1.00000
  Cl5 Cl 0.70901 0.05900 0.87820 1.00000
  Cl6 Cl 0.85243 0.77737 0.51358 1.00000
  Cl7 Cl 0.42289 0.02216 0.47641 1.00000
  Cl8 Cl 0.12939 0.83880 0.94340 1.00000
  Cl9 Cl 0.16641 0.58919 0.57930 1.00000
  Cl10 Cl 0.87706 0.54966 0.10915 1.00000
  Cl11 Cl 0.92598 0.33621 0.72546 1.00000
  Cl12 Cl 0.67277 0.31081 0.29532 1.00000
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