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AlFeCo

Alexandria ALEX

Alex-ID: agm005678641 · Space group: P3m1 (#156)

Basic Information

Formula
AlFeCo
Alex-ID
agm005678641
Elements
3
Sites
6
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
69.11
ų
Cell a
4.0126
Å
Cell b
4.0127
Å
Cell c
4.9561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFeCo
Al
2.00 · 33.3%
Fe
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.3534
eV/atom
Corrected total energy
-40.7845
eV
Raw total energy
-40.7845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.5871
Total magnetisation
4.5498
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Fe AlCo

Computed at

2023-06-16 20:16:49.106629

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: agm005678641).

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 agm005678641
data_agm005678641
_cell_length_a     4.01263
_cell_length_b     4.01267
_cell_length_c     4.95612
_cell_angle_alpha  90.00088
_cell_angle_beta   90.00031
_cell_angle_gamma  60.00017
_cell_volume       69.10922
_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 0.61582 0.42998 0.97185 1.00000
  Al2 Al 0.28249 0.09665 0.31069 1.00000
  Fe1 Fe 0.28249 0.09666 0.80335 1.00000
  Fe2 Fe 0.94916 0.76329 0.64473 1.00000
  Co1 Co 0.94916 0.76332 0.14277 1.00000
  Co2 Co 0.61583 0.42997 0.47724 1.00000
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