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RuAu

Alexandria ALEX

Alex-ID: agm005495121 · Space group: Pnma (#62)

Basic Information

Formula
RuAu
Alex-ID
agm005495121
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
127.24
ų
Cell a
4.6972
Å
Cell b
4.8236
Å
Cell c
5.6160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuAu
Ru
4.00 · 50.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4626
eV/atom
Formation energy
0.4626
eV/atom
Corrected total energy
-46.5119
eV
Raw total energy
-46.5119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
11.3507
Total magnetisation
0.7942
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Au Ru

Computed at

2023-03-19 03:39:40.575575

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: agm005495121).

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 agm005495121
data_agm005495121
_cell_length_a     4.69719
_cell_length_b     4.82363
_cell_length_c     5.61598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.24391
_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 0.25000 0.07953 0.63296 1.00000
  Ru2 Ru 0.75000 0.42047 0.13296 1.00000
  Ru3 Ru 0.25000 0.57953 0.86704 1.00000
  Ru4 Ru 0.75000 0.92047 0.36704 1.00000
  Au1 Au 0.25000 0.09324 0.12808 1.00000
  Au2 Au 0.75000 0.40676 0.62808 1.00000
  Au3 Au 0.25000 0.59324 0.37192 1.00000
  Au4 Au 0.75000 0.90676 0.87192 1.00000
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