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Al2Ga2Fe3

Alexandria ALEX

Alex-ID: agm010030342 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Al2Ga2Fe3
Alex-ID
agm010030342
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
95.12
ų
Cell a
6.9411
Å
Cell b
6.9411
Å
Cell c
6.9411
Å
α angle
34.38
°
β angle
34.38
°
γ angle
34.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ga2Fe3
Al
2.00 · 28.6%
Ga
2.00 · 28.6%
Fe
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.1534
eV/atom
Corrected total energy
-40.0115
eV
Raw total energy
-40.0115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
7.2134
Total magnetisation
4.1528
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

AlFe4 Ga3Fe AlFe

Computed at

2024-03-22 02:04:54.185192

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: agm010030342).

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 agm010030342
data_agm010030342
_cell_length_a     6.94110
_cell_length_b     6.94110
_cell_length_c     6.94110
_cell_angle_alpha  34.38266
_cell_angle_beta   34.38266
_cell_angle_gamma  34.38266
_cell_volume       95.12319
_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 0.61917 0.61917 0.61917 1.00000
  Al2 Al 0.38083 0.38083 0.38083 1.00000
  Ga1 Ga 0.87005 0.87005 0.87005 1.00000
  Ga2 Ga 0.12995 0.12995 0.12995 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.74412 0.74412 0.74412 1.00000
  Fe3 Fe 0.25588 0.25588 0.25588 1.00000
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