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Al3Ga5

Alexandria ALEX

Alex-ID: agm005535002 · Space group: P-1 (#2)

Basic Information

Formula
Al3Ga5
Alex-ID
agm005535002
Elements
2
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
143.74
ų
Cell a
7.1509
Å
Cell b
4.7790
Å
Cell c
4.6729
Å
α angle
111.66
°
β angle
78.03
°
γ angle
101.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Ga5
Al
3.00 · 37.5%
Ga
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
0.0443
eV/atom
Corrected total energy
-26.0284
eV
Raw total energy
-26.0284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
2.2673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_20_spg8

Decomposition

AlGa4 Al19Ga

Computed at

2023-05-27 22:24:45.025447

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: agm005535002).

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 agm005535002
data_agm005535002
_cell_length_a     7.15088
_cell_length_b     4.77903
_cell_length_c     4.67286
_cell_angle_alpha  111.65734
_cell_angle_beta   78.03295
_cell_angle_gamma  101.80788
_cell_volume       143.74438
_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 0.75043 0.74073 0.48884 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.24957 0.25927 0.51116 1.00000
  Ga1 Ga 0.62105 0.11958 0.24901 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.37895 0.88042 0.75099 1.00000
  Ga4 Ga 0.12864 0.62972 0.25815 1.00000
  Ga5 Ga 0.87136 0.37028 0.74185 1.00000
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