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Ag3Ru2

Alexandria ALEX

Alex-ID: agm005408059 · Space group: R-3m (#166)

Basic Information

Formula
Ag3Ru2
Alex-ID
agm005408059
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
80.36
ų
Cell a
12.1456
Å
Cell b
12.1456
Å
Cell c
12.1456
Å
α angle
13.13
°
β angle
13.13
°
γ angle
13.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Ru2
Ag
3.00 · 60.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4746
eV/atom
Formation energy
0.4746
eV/atom
Corrected total energy
-24.7325
eV
Raw total energy
-24.7325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9063
Total magnetisation
0.6614
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Ru Ag

Computed at

2023-03-17 20:21:25.355994

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: agm005408059).

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 agm005408059
data_agm005408059
_cell_length_a     12.14559
_cell_length_b     12.14559
_cell_length_c     12.14559
_cell_angle_alpha  13.12528
_cell_angle_beta   13.12528
_cell_angle_gamma  13.12528
_cell_volume       80.36053
_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 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.79883 0.79883 0.79883 1.00000
  Ag3 Ag 0.20117 0.20117 0.20117 1.00000
  Ru1 Ru 0.60052 0.60052 0.60052 1.00000
  Ru2 Ru 0.39948 0.39948 0.39948 1.00000
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