Navigation

HEAS Data Platform · Materials Science Database

Al5Ga5Ag2

Alexandria ALEX

Alex-ID: agm005661848 · Space group: C2/m (#12)

Basic Information

Formula
Al5Ga5Ag2
Alex-ID
agm005661848
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.38
ų
Cell a
2.8757
Å
Cell b
6.5375
Å
Cell c
12.8162
Å
α angle
71.59
°
β angle
90.00
°
γ angle
102.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Ga5Ag2
Al
5.00 · 41.7%
Ga
5.00 · 41.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
0.0706
eV/atom
Corrected total energy
-38.7296
eV
Raw total energy
-38.7296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0824
eV
DOS at Fermi level
3.6252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_117_spg12

Decomposition

AlGa4 Al19Ga Ga4Ag3

Computed at

2023-06-18 20:38:10.442592

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: agm005661848).

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 agm005661848
data_agm005661848
_cell_length_a     2.87573
_cell_length_b     6.53746
_cell_length_c     12.81618
_cell_angle_alpha  71.58821
_cell_angle_beta   90.00008
_cell_angle_gamma  102.70551
_cell_volume       222.38368
_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 0.13091 0.26181 0.32225 1.00000
  Al2 Al 0.67341 0.34682 0.84985 1.00000
  Al3 Al 0.32659 0.65318 0.15015 1.00000
  Al4 Al 0.86909 0.73819 0.67775 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.65774 0.31547 0.08924 1.00000
  Ga3 Ga 0.77757 0.55513 0.40087 1.00000
  Ga4 Ga 0.22243 0.44487 0.59913 1.00000
  Ga5 Ga 0.34226 0.68453 0.91076 1.00000
  Ag1 Ag 0.02964 0.05927 0.76649 1.00000
  Ag2 Ag 0.97036 0.94073 0.23351 1.00000
Get direct link