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Al(Ag3Au)2

Alexandria ALEX

Alex-ID: agm003484501 · Space group: C2/m (#12)

Basic Information

Formula
Al(Ag3Au)2
Alex-ID
agm003484501
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.90
ų
Cell a
2.9839
Å
Cell b
8.1749
Å
Cell c
8.1749
Å
α angle
125.22
°
β angle
84.95
°
γ angle
84.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(Ag3Au)2
Al
1.00 · 11.1%
Ag
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.0524
eV/atom
Corrected total energy
-27.8796
eV
Raw total energy
-27.8796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

AlAu2 Ag

Computed at

2022-04-21 10:49:20.660799

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: agm003484501).

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 agm003484501
data_agm003484501
_cell_length_a     2.98393
_cell_length_b     8.17488
_cell_length_c     8.17488
_cell_angle_alpha  125.22250
_cell_angle_beta   84.95327
_cell_angle_gamma  84.95327
_cell_volume       159.89736
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.81713 0.50805 0.16774 1.00000
  Ag2 Ag 0.18287 0.49195 0.83226 1.00000
  Ag3 Ag 0.67259 0.67192 0.67192 1.00000
  Ag4 Ag 0.81713 0.16774 0.50805 1.00000
  Ag5 Ag 0.18287 0.83226 0.49195 1.00000
  Ag6 Ag 0.32741 0.32808 0.32808 1.00000
  Au1 Au 0.50000 0.85120 0.14880 1.00000
  Au2 Au 0.50000 0.14880 0.85120 1.00000
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