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AlGa(FeCo2)2

Alexandria ALEX

Alex-ID: agm031007137 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AlGa(FeCo2)2
Alex-ID
agm031007137
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
93.01
ų
Cell a
6.9877
Å
Cell b
6.9877
Å
Cell c
6.9877
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa(FeCo2)2
Al
1.00 · 12.5%
Ga
1.00 · 12.5%
Fe
2.00 · 25.0%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.2799
eV/atom
Corrected total energy
-54.4343
eV
Raw total energy
-54.4343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2716
Total magnetisation
10.0227
μB

Additional Information

Prototype ID

ABC2D4_898_spg12

Decomposition

AlFeCo2 GaFeCo2

Computed at

2024-12-16 13:37:52

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: agm031007137).

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 agm031007137
data_agm031007137
_cell_length_a     6.98768
_cell_length_b     6.98768
_cell_length_c     6.98768
_cell_angle_alpha  33.58638
_cell_angle_beta   33.58638
_cell_angle_gamma  33.58638
_cell_volume       93.00709
_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
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.25042 0.25042 0.25042 1.00000
  Fe2 Fe 0.74958 0.74958 0.74958 1.00000
  Co1 Co 0.62547 0.62547 0.62547 1.00000
  Co2 Co 0.12470 0.12470 0.12470 1.00000
  Co3 Co 0.87530 0.87530 0.87530 1.00000
  Co4 Co 0.37453 0.37453 0.37453 1.00000
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