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Ag5Ru4

Alexandria ALEX

Alex-ID: agm005504692 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag5Ru4
Alex-ID
agm005504692
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.85
ų
Cell a
6.4518
Å
Cell b
6.4518
Å
Cell c
6.4518
Å
α angle
95.09
°
β angle
95.09
°
γ angle
145.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Ru4
Ag
5.00 · 55.6%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4492
eV/atom
Formation energy
0.4492
eV/atom
Corrected total energy
-47.3172
eV
Raw total energy
-47.3172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Ru Ag

Computed at

2023-03-19 14:52:27.508710

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: agm005504692).

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 agm005504692
data_agm005504692
_cell_length_a     6.45178
_cell_length_b     6.45178
_cell_length_c     6.45178
_cell_angle_alpha  95.09470
_cell_angle_beta   95.09470
_cell_angle_gamma  145.32533
_cell_volume       145.84528
_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 0.33131 0.33131 0.66261 1.00000
  Ag3 Ag 0.33131 0.66869 0.00000 1.00000
  Ag4 Ag 0.66869 0.33131 0.00000 1.00000
  Ag5 Ag 0.66869 0.66869 0.33739 1.00000
  Ru1 Ru 0.00000 0.35490 0.35490 1.00000
  Ru2 Ru 0.00000 0.64510 0.64510 1.00000
  Ru3 Ru 0.35490 0.00000 0.35490 1.00000
  Ru4 Ru 0.64510 0.00000 0.64510 1.00000
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