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Al2Ag5Au12

Alexandria ALEX

Alex-ID: agm003370372 · Space group: C2/m (#12)

Basic Information

Formula
Al2Ag5Au12
Alex-ID
agm003370372
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.85
ų
Cell a
9.2079
Å
Cell b
9.3848
Å
Cell c
5.5994
Å
α angle
120.29
°
β angle
90.00
°
γ angle
119.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ag5Au12
Al
2.00 · 10.5%
Ag
5.00 · 26.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.1111
eV/atom
Corrected total energy
-63.1862
eV
Raw total energy
-63.1862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

AlAg2Au3 AgAu6

Computed at

2022-02-06 11:03:18.121580

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: agm003370372).

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 agm003370372
data_agm003370372
_cell_length_a     9.20792
_cell_length_b     9.38482
_cell_length_c     5.59936
_cell_angle_alpha  120.28669
_cell_angle_beta   90.00000
_cell_angle_gamma  119.37837
_cell_volume       343.84916
_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 0.74588 0.00000 0.00000 1.00000
  Al2 Al 0.25412 1.00000 1.00000 1.00000
  Ag1 Ag 0.31561 0.63122 0.54663 1.00000
  Ag2 Ag 0.22571 0.45142 0.91660 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.77429 0.54858 0.08340 1.00000
  Ag5 Ag 0.68439 0.36878 0.45337 1.00000
  Au1 Au 0.10235 0.20470 0.23599 1.00000
  Au2 Au 0.05938 0.62142 0.82857 1.00000
  Au3 Au 0.56203 0.62142 0.82857 1.00000
  Au4 Au 0.16556 0.80056 0.43280 1.00000
  Au5 Au 0.63500 0.80056 0.43280 1.00000
  Au6 Au 0.54311 0.08622 0.82123 1.00000
  Au7 Au 0.45689 0.91378 0.17877 1.00000
  Au8 Au 0.83444 0.19944 0.56720 1.00000
  Au9 Au 0.36500 0.19944 0.56720 1.00000
  Au10 Au 0.94062 0.37858 0.17143 1.00000
  Au11 Au 0.43797 0.37858 0.17143 1.00000
  Au12 Au 0.89765 0.79530 0.76401 1.00000
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