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Al2GaFe2

Alexandria ALEX

Alex-ID: agm002953522 · Space group: P4/mbm (#127)

Basic Information

Formula
Al2GaFe2
Alex-ID
agm002953522
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
129.75
ų
Cell a
6.8897
Å
Cell b
6.8897
Å
Cell c
2.7335
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2GaFe2
Fe
4.00 · 40.0%
Ga
2.00 · 20.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2738
eV/atom
Formation energy
-0.0330
eV/atom
Corrected total energy
-55.2211
eV
Raw total energy
-55.2211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
9.9643
Total magnetisation
3.9638
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Al2Fe Ga3Fe AlFe

Computed at

2017-11-03 07:59:32

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: agm002953522).

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 agm002953522
data_agm002953522
_cell_length_a     6.88969
_cell_length_b     6.88969
_cell_length_c     2.73353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.75489
_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
  Fe1 Fe 0.16538 0.66538 0.50000 1.00000
  Fe2 Fe 0.66538 0.83462 0.50000 1.00000
  Fe3 Fe 0.83462 0.33462 0.50000 1.00000
  Fe4 Fe 0.33462 0.16538 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.36821 0.86821 0.00000 1.00000
  Al2 Al 0.86821 0.63179 0.00000 1.00000
  Al3 Al 0.63179 0.13179 0.00000 1.00000
  Al4 Al 0.13179 0.36821 0.00000 1.00000
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