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Al3Fe4

Alexandria ALEX

Alex-ID: agm007906357 · Space group: C2/m (#12)

Basic Information

Formula
Al3Fe4
Alex-ID
agm007906357
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.14
ų
Cell a
4.7381
Å
Cell b
4.7381
Å
Cell c
6.5135
Å
α angle
84.35
°
β angle
84.35
°
γ angle
36.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Fe4
Al
3.00 · 42.9%
Fe
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.2470
eV/atom
Corrected total energy
-46.8164
eV
Raw total energy
-46.8164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.4888
Total magnetisation
7.6051
μB

Additional Information

Prototype ID

A3B4_191_spg12

Decomposition

AlFe AlFe4

Computed at

2024-05-03 11:36:26.457980

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: agm007906357).

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 agm007906357
data_agm007906357
_cell_length_a     4.73807
_cell_length_b     4.73807
_cell_length_c     6.51346
_cell_angle_alpha  84.34781
_cell_angle_beta   84.34781
_cell_angle_gamma  36.81344
_cell_volume       87.14481
_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 0.63188 0.63188 0.08526 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.36812 0.36812 0.91474 1.00000
  Fe1 Fe 0.91528 0.91528 0.21671 1.00000
  Fe2 Fe 0.08472 0.08472 0.78329 1.00000
  Fe3 Fe 0.77756 0.77756 0.63994 1.00000
  Fe4 Fe 0.22244 0.22244 0.36006 1.00000
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