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Al2Fe3

Alexandria ALEX

Alex-ID: agm005507232 · Space group: Fdd2 (#43)

Basic Information

Formula
Al2Fe3
Alex-ID
agm005507232
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
125.78
ų
Cell a
7.5739
Å
Cell b
6.6314
Å
Cell c
4.9283
Å
α angle
80.40
°
β angle
59.69
°
γ angle
39.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Fe3
Al
4.00 · 40.0%
Fe
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.1928
eV/atom
Corrected total energy
-67.6863
eV
Raw total energy
-67.6863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.6780
Total magnetisation
12.8688
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

AlFe AlFe4

Computed at

2023-03-19 16:22:46.638266

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: agm005507232).

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 agm005507232
data_agm005507232
_cell_length_a     7.57392
_cell_length_b     6.63138
_cell_length_c     4.92833
_cell_angle_alpha  80.40108
_cell_angle_beta   59.68866
_cell_angle_gamma  39.91026
_cell_volume       125.78129
_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 0.90181 0.20226 0.54057 1.00000
  Al2 Al 0.35536 0.54057 0.20226 1.00000
  Al3 Al 0.04774 0.34819 0.89464 1.00000
  Al4 Al 0.70943 0.89464 0.34819 1.00000
  Fe1 Fe 0.46343 0.73482 0.46604 1.00000
  Fe2 Fe 0.33571 0.46604 0.73482 1.00000
  Fe3 Fe 0.51518 0.78657 0.91429 1.00000
  Fe4 Fe 0.78396 0.91429 0.78657 1.00000
  Fe5 Fe 0.94370 0.05630 0.05630 1.00000
  Fe6 Fe 0.19370 0.30630 0.30630 1.00000
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