Navigation

HEAS Data Platform · Materials Science Database

Ag8Au3

Alexandria ALEX

Alex-ID: agm047416993 · Space group: C2/m (#12)

Basic Information

Formula
Ag8Au3
Alex-ID
agm047416993
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.16
ų
Cell a
7.7019
Å
Cell b
7.7019
Å
Cell c
6.5747
Å
α angle
75.05
°
β angle
75.05
°
γ angle
31.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8Au3
Ag
8.00 · 72.7%
Au
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.0266
eV/atom
Corrected total energy
-32.9352
eV
Raw total energy
-32.9352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_114_spg12

Decomposition

Ag7Au2 Ag2Au

Computed at

2024-11-03 07:26:19.642528

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: agm047416993).

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 agm047416993
data_agm047416993
_cell_length_a     7.70186
_cell_length_b     7.70186
_cell_length_c     6.57472
_cell_angle_alpha  75.04621
_cell_angle_beta   75.04621
_cell_angle_gamma  31.65185
_cell_volume       197.15850
_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 0.40940 0.40940 0.95456 1.00000
  Ag2 Ag 0.68186 0.68186 0.59178 1.00000
  Ag3 Ag 0.86372 0.86372 0.68168 1.00000
  Ag4 Ag 0.95426 0.95426 0.22809 1.00000
  Ag5 Ag 0.13628 0.13628 0.31832 1.00000
  Ag6 Ag 0.31814 0.31814 0.40822 1.00000
  Ag7 Ag 0.59060 0.59060 0.04544 1.00000
  Ag8 Ag 0.04574 0.04574 0.77191 1.00000
  Au1 Au 0.77324 0.77324 0.13667 1.00000
  Au2 Au 0.22676 0.22676 0.86333 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
Get direct link