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RuAu2

Alexandria ALEX

Alex-ID: agm005447145 · Space group: Cm (#8)

Basic Information

Formula
RuAu2
Alex-ID
agm005447145
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.28
ų
Cell a
5.5693
Å
Cell b
5.5693
Å
Cell c
6.9073
Å
α angle
74.05
°
β angle
74.05
°
γ angle
29.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuAu2
Ru
2.00 · 33.3%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3570
eV/atom
Formation energy
0.3570
eV/atom
Corrected total energy
-29.5192
eV
Raw total energy
-29.5192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
6.3108
Total magnetisation
1.6903
μB

Additional Information

Prototype ID

AB2_2010_spg12

Decomposition

Au Ru

Computed at

2023-03-21 19:13:50.019990

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: agm005447145).

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 agm005447145
data_agm005447145
_cell_length_a     5.56928
_cell_length_b     5.56928
_cell_length_c     6.90727
_cell_angle_alpha  74.04648
_cell_angle_beta   74.04648
_cell_angle_gamma  29.54344
_cell_volume       101.28127
_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 0.93353 0.93353 0.62667 1.00000
  Ru2 Ru 0.29096 0.29096 0.91375 1.00000
  Au1 Au 0.99571 0.99571 0.00640 1.00000
  Au2 Au 0.61950 0.61950 0.26945 1.00000
  Au3 Au 0.33711 0.33711 0.34406 1.00000
  Au4 Au 0.65653 0.65653 0.67300 1.00000
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