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Al5(GaAg6)2

Alexandria ALEX

Alex-ID: agm003370339 · Space group: C2/m (#12)

Basic Information

Formula
Al5(GaAg6)2
Alex-ID
agm003370339
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.26
ų
Cell a
5.6599
Å
Cell b
7.7839
Å
Cell c
9.1073
Å
α angle
100.71
°
β angle
90.00
°
γ angle
111.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5(GaAg6)2
Al
5.00 · 26.3%
Ga
2.00 · 10.5%
Ag
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
0.0786
eV/atom
Corrected total energy
-57.5073
eV
Raw total energy
-57.5073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_27_spg12

Decomposition

AlAg2 AlAg4 Ga4Ag3

Computed at

2022-02-06 12:56:57.521313

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: agm003370339).

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 agm003370339
data_agm003370339
_cell_length_a     5.65988
_cell_length_b     7.78392
_cell_length_c     9.10731
_cell_angle_alpha  100.71167
_cell_angle_beta   90.00000
_cell_angle_gamma  111.31913
_cell_volume       366.26021
_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 0.29761 0.59522 0.62036 1.00000
  Al2 Al 0.37346 0.74692 0.12276 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.62654 0.25308 0.87724 1.00000
  Al5 Al 0.70239 0.40478 0.37964 1.00000
  Ga1 Ga 0.76333 1.00000 1.00000 1.00000
  Ga2 Ga 0.23667 0.00000 0.00000 1.00000
  Ag1 Ag 0.14807 0.29613 0.35785 1.00000
  Ag2 Ag 0.05059 0.60549 0.88400 1.00000
  Ag3 Ag 0.55490 0.60549 0.88400 1.00000
  Ag4 Ag 0.10935 0.70733 0.37062 1.00000
  Ag5 Ag 0.59798 0.70733 0.37062 1.00000
  Ag6 Ag 0.47573 0.95145 0.65606 1.00000
  Ag7 Ag 0.52427 0.04855 0.34394 1.00000
  Ag8 Ag 0.89065 0.29267 0.62938 1.00000
  Ag9 Ag 0.40202 0.29267 0.62938 1.00000
  Ag10 Ag 0.94941 0.39451 0.11600 1.00000
  Ag11 Ag 0.44510 0.39451 0.11600 1.00000
  Ag12 Ag 0.85193 0.70387 0.64215 1.00000
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