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AlFe2

Alexandria ALEX

Alex-ID: agm005463023 · Space group: C2/m (#12)

Basic Information

Formula
AlFe2
Alex-ID
agm005463023
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
74.31
ų
Cell a
4.9789
Å
Cell b
4.9789
Å
Cell c
6.2199
Å
α angle
74.54
°
β angle
74.54
°
γ angle
30.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe2
Al
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-0.1200
eV/atom
Corrected total energy
-42.0620
eV
Raw total energy
-42.0620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
5.3374
Total magnetisation
8.5871
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

AlFe AlFe4

Computed at

2023-03-18 04:44:39.680207

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: agm005463023).

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 agm005463023
data_agm005463023
_cell_length_a     4.97894
_cell_length_b     4.97894
_cell_length_c     6.21986
_cell_angle_alpha  74.53742
_cell_angle_beta   74.53742
_cell_angle_gamma  30.09463
_cell_volume       74.31037
_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 0.03617 0.03617 0.19642 1.00000
  Al2 Al 0.96383 0.96383 0.80358 1.00000
  Fe1 Fe 0.36585 0.36585 0.51885 1.00000
  Fe2 Fe 0.69147 0.69147 0.84933 1.00000
  Fe3 Fe 0.30853 0.30853 0.15067 1.00000
  Fe4 Fe 0.63415 0.63415 0.48115 1.00000
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