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AlGa2Fe9

Alexandria ALEX

Alex-ID: agm044341970 · Space group: P4/mmm (#123)

Basic Information

Formula
AlGa2Fe9
Alex-ID
agm044341970
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
146.18
ų
Cell a
3.6517
Å
Cell b
3.6517
Å
Cell c
10.9621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa2Fe9
Al
1.00 · 8.3%
Ga
2.00 · 16.7%
Fe
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.1482
eV/atom
Corrected total energy
-87.7470
eV
Raw total energy
-87.7470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7506
Total magnetisation
20.8604
μB

Additional Information

Prototype ID

AB2C9_118_spg10

Decomposition

AlFe4 GaFe3 Ga3Fe

Computed at

2025-02-26 16:16:41

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: agm044341970).

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 agm044341970
data_agm044341970
_cell_length_a     3.65167
_cell_length_b     3.65167
_cell_length_c     10.96206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.17561
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.33317 1.00000
  Ga2 Ga 0.00000 0.00000 0.66683 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.33359 1.00000
  Fe3 Fe 0.50000 0.50000 0.66641 1.00000
  Fe4 Fe 0.50000 0.00000 0.16635 1.00000
  Fe5 Fe 0.50000 0.00000 0.50000 1.00000
  Fe6 Fe 0.50000 0.00000 0.83365 1.00000
  Fe7 Fe 0.00000 0.50000 0.16635 1.00000
  Fe8 Fe 0.00000 0.50000 0.50000 1.00000
  Fe9 Fe 0.00000 0.50000 0.83365 1.00000
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