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AlFe2

Alexandria ALEX

Alex-ID: agm017283210 · Space group: P-3m1 (#164)

Basic Information

Formula
AlFe2
Alex-ID
agm017283210
Elements
2
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
141.28
ų
Cell a
4.0448
Å
Cell b
4.0448
Å
Cell c
9.9710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe2
Al
4.00 · 33.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.2229
eV/atom
Corrected total energy
-85.3579
eV
Raw total energy
-85.3579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8317
Total magnetisation
10.3662
μB

Additional Information

Prototype ID

AB2_8738_spg164

Decomposition

AlFe AlFe4

Computed at

2025-04-15 03:59:45

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: agm017283210).

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 agm017283210
data_agm017283210
_cell_length_a     4.04481
_cell_length_b     4.04481
_cell_length_c     9.97100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.27519
_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 0.00000 1.00000
  Al2 Al 0.33333 0.66667 0.66538 1.00000
  Al3 Al 0.66667 0.33333 0.33462 1.00000
  Al4 Al 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.33333 0.66667 0.91517 1.00000
  Fe2 Fe 0.66667 0.33333 0.58786 1.00000
  Fe3 Fe 0.00000 0.00000 0.24680 1.00000
  Fe4 Fe 0.00000 0.00000 0.75320 1.00000
  Fe5 Fe 0.33333 0.66667 0.41214 1.00000
  Fe6 Fe 0.66667 0.33333 0.08483 1.00000
  Fe7 Fe 0.33333 0.66667 0.16548 1.00000
  Fe8 Fe 0.66667 0.33333 0.83452 1.00000
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