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Ru2Au

Alexandria ALEX

Alex-ID: agm005504294 · Space group: P-62m (#189)

Basic Information

Formula
Ru2Au
Alex-ID
agm005504294
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
148.92
ų
Cell a
6.5504
Å
Cell b
6.5504
Å
Cell c
4.0077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru2Au
Ru
6.00 · 66.7%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.9694
eV/atom
Formation energy
0.9694
eV/atom
Corrected total energy
-56.7629
eV
Raw total energy
-56.7629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.0090
Total magnetisation
3.1641
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

Au Ru

Computed at

2023-03-19 14:51:34.425014

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: agm005504294).

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 agm005504294
data_agm005504294
_cell_length_a     6.55039
_cell_length_b     6.55039
_cell_length_c     4.00772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       148.92307
_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 0.00000 0.23752 0.00000 1.00000
  Ru2 Ru 0.00000 0.57736 0.50000 1.00000
  Ru3 Ru 0.23752 0.00000 0.00000 1.00000
  Ru4 Ru 0.76248 0.76248 0.00000 1.00000
  Ru5 Ru 0.57736 0.00000 0.50000 1.00000
  Ru6 Ru 0.42264 0.42264 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.33333 0.66667 0.00000 1.00000
  Au3 Au 0.66667 0.33333 0.00000 1.00000
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