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Ag4Ru

Alexandria ALEX

Alex-ID: agm005407333 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag4Ru
Alex-ID
agm005407333
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
97.13
ų
Cell a
7.4809
Å
Cell b
7.4809
Å
Cell c
7.4809
Å
α angle
151.17
°
β angle
151.17
°
γ angle
41.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Ru
Ag
4.00 · 80.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7596
eV/atom
Formation energy
0.7596
eV/atom
Corrected total energy
-16.8828
eV
Raw total energy
-16.8828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
3.3219
Total magnetisation
2.2524
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Ru Ag

Computed at

2023-03-17 20:23:01.210746

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: agm005407333).

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 agm005407333
data_agm005407333
_cell_length_a     7.48091
_cell_length_b     7.48091
_cell_length_c     7.48091
_cell_angle_alpha  151.17121
_cell_angle_beta   151.17121
_cell_angle_gamma  41.22487
_cell_volume       97.13085
_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 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.40486 0.40486 0.00000 1.00000
  Ag3 Ag 0.59514 0.59514 0.00000 1.00000
  Ag4 Ag 0.25000 0.75000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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