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Al3Fe

Alexandria ALEX

Alex-ID: agm017287776 · Space group: C2/m (#12)

Basic Information

Formula
Al3Fe
Alex-ID
agm017287776
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.26
ų
Cell a
4.9646
Å
Cell b
4.9646
Å
Cell c
7.5462
Å
α angle
57.46
°
β angle
122.54
°
γ angle
130.98
°

Composition

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

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.3049
eV/atom
Corrected total energy
-41.8376
eV
Raw total energy
-41.8376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
3.4272
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_95_spg12

Decomposition

Al13Fe4 Al2Fe

Computed at

2025-06-30 12:52:55

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: agm017287776).

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 agm017287776
data_agm017287776
_cell_length_a     4.96461
_cell_length_b     4.96461
_cell_length_c     7.54619
_cell_angle_alpha  57.46301
_cell_angle_beta   122.53699
_cell_angle_gamma  130.97722
_cell_volume       113.26082
_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 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.77930 0.22070 0.64898 1.00000
  Al4 Al 0.22070 0.77930 0.35102 1.00000
  Al5 Al 0.85157 0.14843 0.07214 1.00000
  Al6 Al 0.14843 0.85157 0.92786 1.00000
  Fe1 Fe 0.47090 0.52910 0.29422 1.00000
  Fe2 Fe 0.52910 0.47090 0.70578 1.00000
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