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SrAg2RuCl8

Alexandria ALEX

Alex-ID: agm004909323 · Space group: P-1 (#2)

Basic Information

Formula
SrAg2RuCl8
Alex-ID
agm004909323
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
344.02
ų
Cell a
6.4838
Å
Cell b
6.9737
Å
Cell c
8.2035
Å
α angle
70.97
°
β angle
92.35
°
γ angle
101.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAg2RuCl8
Sr
1.00 · 8.3%
Ag
2.00 · 16.7%
Ru
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.3405
eV/atom
Corrected total energy
-42.7846
eV
Raw total energy
-42.7846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
5.0705
Total magnetisation
2.0123
μB

Additional Information

Prototype ID

ABC2D8_290_spg2

Decomposition

Ag2RuCl6 SrCl2

Computed at

2022-12-20 23:38:32.630450

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: agm004909323).

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 agm004909323
data_agm004909323
_cell_length_a     6.48380
_cell_length_b     6.97374
_cell_length_c     8.20346
_cell_angle_alpha  70.97046
_cell_angle_beta   92.34924
_cell_angle_gamma  101.08583
_cell_volume       344.02190
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.53804 0.33459 0.71271 1.00000
  Ag2 Ag 0.46196 0.66541 0.28729 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.08070 0.76275 0.26893 1.00000
  Cl2 Cl 0.66901 0.79782 0.00735 1.00000
  Cl3 Cl 0.86680 0.19226 0.14739 1.00000
  Cl4 Cl 0.91930 0.23725 0.73107 1.00000
  Cl5 Cl 0.33099 0.20218 0.99265 1.00000
  Cl6 Cl 0.13320 0.80774 0.85261 1.00000
  Cl7 Cl 0.59096 0.73695 0.56975 1.00000
  Cl8 Cl 0.40904 0.26305 0.43025 1.00000
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