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Al3Fe

Alexandria ALEX

Alex-ID: agm005491940 · Space group: I4/mmm (#139)

Basic Information

Formula
Al3Fe
Alex-ID
agm005491940
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.46
ų
Cell a
8.2384
Å
Cell b
8.2384
Å
Cell c
8.2384
Å
α angle
153.72
°
β angle
153.72
°
γ angle
37.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Fe
Al
6.00 · 75.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-0.1412
eV/atom
Corrected total energy
-40.5283
eV
Raw total energy
-40.5283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
8.5697
Total magnetisation
0.9745
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Al13Fe4 Al2Fe

Computed at

2023-03-18 07:53:38.936086

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: agm005491940).

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 agm005491940
data_agm005491940
_cell_length_a     8.23844
_cell_length_b     8.23844
_cell_length_c     8.23844
_cell_angle_alpha  153.71837
_cell_angle_beta   153.71837
_cell_angle_gamma  37.50907
_cell_volume       109.46423
_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 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.25000 0.75000 0.50000 1.00000
  Al4 Al 0.75000 0.25000 0.50000 1.00000
  Al5 Al 0.12328 0.12328 0.00000 1.00000
  Al6 Al 0.87672 0.87672 0.00000 1.00000
  Fe1 Fe 0.36956 0.36956 0.00000 1.00000
  Fe2 Fe 0.63044 0.63044 0.00000 1.00000
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