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Ag3Au5

Alexandria ALEX

Alex-ID: agm009257828 · Space group: Immm (#71)

Basic Information

Formula
Ag3Au5
Alex-ID
agm009257828
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
144.60
ų
Cell a
7.0778
Å
Cell b
7.0778
Å
Cell c
7.0778
Å
α angle
140.15
°
β angle
140.06
°
γ angle
57.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Au5
Ag
3.00 · 37.5%
Au
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.0067
eV/atom
Corrected total energy
-24.9940
eV
Raw total energy
-24.9940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
1.7749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_39_spg71

Decomposition

AgAu AgAu6

Computed at

2024-05-10 22:11:29.671455

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: agm009257828).

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 agm009257828
data_agm009257828
_cell_length_a     7.07778
_cell_length_b     7.07778
_cell_length_c     7.07778
_cell_angle_alpha  140.14544
_cell_angle_beta   140.05980
_cell_angle_gamma  57.69754
_cell_volume       144.59933
_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
  Ag1 Ag 0.62569 0.12569 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.37431 0.87431 0.50000 1.00000
  Au1 Au 0.24979 0.24979 0.00000 1.00000
  Au2 Au 0.75021 0.75021 0.00000 1.00000
  Au3 Au 0.12453 0.62453 0.50000 1.00000
  Au4 Au 0.87547 0.37547 0.50000 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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