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Ag3Ru4

Alexandria ALEX

Alex-ID: agm005487543 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag3Ru4
Alex-ID
agm005487543
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.82
ų
Cell a
14.2441
Å
Cell b
14.2441
Å
Cell c
14.2441
Å
α angle
168.76
°
β angle
168.76
°
γ angle
15.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Ru4
Ag
3.00 · 42.9%
Ru
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3062
eV/atom
Formation energy
0.3062
eV/atom
Corrected total energy
-43.5137
eV
Raw total energy
-43.5137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1880
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Ru Ag

Computed at

2023-03-18 02:04:32.747478

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: agm005487543).

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 agm005487543
data_agm005487543
_cell_length_a     14.24410
_cell_length_b     14.24410
_cell_length_c     14.24410
_cell_angle_alpha  168.75910
_cell_angle_beta   168.75910
_cell_angle_gamma  15.92274
_cell_volume       109.81531
_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 0.71087 0.71087 0.00000 1.00000
  Ag3 Ag 0.28913 0.28913 0.00000 1.00000
  Ru1 Ru 0.86574 0.86574 0.00000 1.00000
  Ru2 Ru 0.57631 0.57631 0.00000 1.00000
  Ru3 Ru 0.42369 0.42369 0.00000 1.00000
  Ru4 Ru 0.13426 0.13426 0.00000 1.00000
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