Navigation

HEAS Data Platform · Materials Science Database

Al5(FeCo2)2

Alexandria ALEX

Alex-ID: agm012508395 · Space group: C2/m (#12)

Basic Information

Formula
Al5(FeCo2)2
Alex-ID
agm012508395
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.44
ų
Cell a
6.9617
Å
Cell b
6.9617
Å
Cell c
4.8826
Å
α angle
89.65
°
β angle
89.65
°
γ angle
33.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5(FeCo2)2
Al
5.00 · 45.5%
Fe
2.00 · 18.2%
Co
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2277
eV/atom
Formation energy
-0.2831
eV/atom
Corrected total energy
-67.2621
eV
Raw total energy
-67.2621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
10.2759
Total magnetisation
5.4844
μB

Additional Information

Prototype ID

A2B4C5_310_spg12

Decomposition

Al6FeCo5 AlFe4 AlCo

Computed at

2024-05-28 06:57:59.459020

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: agm012508395).

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 agm012508395
data_agm012508395
_cell_length_a     6.96166
_cell_length_b     6.96166
_cell_length_c     4.88263
_cell_angle_alpha  89.64996
_cell_angle_beta   89.64996
_cell_angle_gamma  33.74285
_cell_volume       131.44011
_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 0.86599 0.86599 0.83215 1.00000
  Al2 Al 0.13401 0.13401 0.16785 1.00000
  Al3 Al 0.77282 0.77282 0.33737 1.00000
  Al4 Al 0.50000 0.50000 0.00000 1.00000
  Al5 Al 0.22718 0.22718 0.66263 1.00000
  Fe1 Fe 0.31962 0.31962 0.10288 1.00000
  Fe2 Fe 0.68038 0.68038 0.89712 1.00000
  Co1 Co 0.40946 0.40946 0.54728 1.00000
  Co2 Co 0.04416 0.04416 0.71939 1.00000
  Co3 Co 0.59054 0.59054 0.45272 1.00000
  Co4 Co 0.95584 0.95584 0.28061 1.00000
Get direct link