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Al2Fe

Alexandria ALEX

Alex-ID: agm005421237 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Al2Fe
Alex-ID
agm005421237
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
100.17
ų
Cell a
2.6354
Å
Cell b
5.6935
Å
Cell c
6.6762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Fe
Al
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4247
eV/atom
Formation energy
0.0693
eV/atom
Corrected total energy
-31.4915
eV
Raw total energy
-31.4915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
3.0857
Total magnetisation
2.0861
μB

Additional Information

Prototype ID

AB2_2011_spg58

Decomposition

Al2Fe

Computed at

2023-03-18 03:58:13.880852

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: agm005421237).

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 agm005421237
data_agm005421237
_cell_length_a     2.63542
_cell_length_b     5.69352
_cell_length_c     6.67617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       100.17470
_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 0.27009 0.73072 1.00000
  Al2 Al 0.00000 0.72991 0.26928 1.00000
  Al3 Al 0.50000 0.77009 0.76928 1.00000
  Al4 Al 0.50000 0.22991 0.23072 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
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