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Ac3RuAu2

Alexandria ALEX

Alex-ID: agm005755927 · Space group: Cmmm (#65)

Basic Information

Formula
Ac3RuAu2
Alex-ID
agm005755927
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.97
ų
Cell a
4.6451
Å
Cell b
4.2598
Å
Cell c
10.2599
Å
α angle
114.48
°
β angle
103.07
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3RuAu2
Ac
3.00 · 50.0%
Ru
1.00 · 16.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.5694
eV/atom
Corrected total energy
-31.5723
eV
Raw total energy
-31.5723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2946_spg65

Decomposition

Ac12Ru3Au5 Ru AcAu

Computed at

2023-08-29 21:59:11.142244

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: agm005755927).

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 agm005755927
data_agm005755927
_cell_length_a     4.64505
_cell_length_b     4.25982
_cell_length_c     10.25986
_cell_angle_alpha  114.48012
_cell_angle_beta   103.06912
_cell_angle_gamma  90.00601
_cell_volume       178.96656
_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
  Ac1 Ac 0.93427 0.93571 0.87396 1.00000
  Ac2 Ac 0.28008 0.12872 0.56602 1.00000
  Ac3 Ac 0.58832 0.74260 0.18190 1.00000
  Ru1 Ru 0.43429 0.43578 0.87396 1.00000
  Au1 Au 0.12901 0.32415 0.26333 1.00000
  Au2 Au 0.73939 0.54717 0.48458 1.00000
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