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Ru8Au

Alexandria ALEX

Alex-ID: agm005502098 · Space group: I4/mmm (#139)

Basic Information

Formula
Ru8Au
Alex-ID
agm005502098
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.23
ų
Cell a
6.1086
Å
Cell b
6.1086
Å
Cell c
6.1086
Å
α angle
95.68
°
β angle
95.68
°
γ angle
143.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru8Au
Ru
8.00 · 88.9%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
0.1605
eV/atom
Corrected total energy
-76.0399
eV
Raw total energy
-76.0399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Au Ru

Computed at

2023-03-19 14:54:53.196870

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: agm005502098).

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 agm005502098
data_agm005502098
_cell_length_a     6.10863
_cell_length_b     6.10863
_cell_length_c     6.10863
_cell_angle_alpha  95.67972
_cell_angle_beta   95.67972
_cell_angle_gamma  143.32774
_cell_volume       129.22577
_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
  Ru1 Ru 0.34086 0.00000 0.34086 1.00000
  Ru2 Ru 0.65914 0.00000 0.65914 1.00000
  Ru3 Ru 0.00000 0.65914 0.65914 1.00000
  Ru4 Ru 0.32586 0.67414 0.00000 1.00000
  Ru5 Ru 0.67414 0.67414 0.34828 1.00000
  Ru6 Ru 0.00000 0.34086 0.34086 1.00000
  Ru7 Ru 0.32586 0.32586 0.65172 1.00000
  Ru8 Ru 0.67414 0.32586 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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