Navigation

HEAS Data Platform · Materials Science Database

Ag3Au5

Alexandria ALEX

Alex-ID: agm008778296 · Space group: Immm (#71)

Basic Information

Formula
Ag3Au5
Alex-ID
agm008778296
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
143.64
ų
Cell a
8.8788
Å
Cell b
8.8788
Å
Cell c
8.8788
Å
α angle
153.07
°
β angle
153.01
°
γ angle
38.50
°

Composition

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

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.0397
eV/atom
Corrected total energy
-25.2579
eV
Raw total energy
-25.2579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
1.9756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1118_spg5

Decomposition

AgAu AgAu6

Computed at

2024-04-21 05:14:55.689549

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: agm008778296).

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 agm008778296
data_agm008778296
_cell_length_a     8.87883
_cell_length_b     8.87883
_cell_length_c     8.87883
_cell_angle_alpha  153.06884
_cell_angle_beta   153.00887
_cell_angle_gamma  38.49816
_cell_volume       143.64300
_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 0.62524 0.12524 0.50000 1.00000
  Ag2 Ag 0.37476 0.87476 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.12388 0.62388 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.87612 0.37612 0.50000 1.00000
  Au4 Au 0.75042 0.75042 0.00000 1.00000
  Au5 Au 0.24958 0.24958 0.00000 1.00000
Get direct link