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Al2CrFeCo4

Alexandria ALEX

Alex-ID: agm005496669 · Space group: R-3m (#166)

Basic Information

Formula
Al2CrFeCo4
Alex-ID
agm005496669
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
92.66
ų
Cell a
6.9778
Å
Cell b
6.9778
Å
Cell c
6.9778
Å
α angle
33.60
°
β angle
33.60
°
γ angle
33.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CrFeCo4
Al
2.00 · 25.0%
Cr
1.00 · 12.5%
Fe
1.00 · 12.5%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.2850
eV/atom
Corrected total energy
-56.3520
eV
Raw total energy
-56.3520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
5.5952
Total magnetisation
8.0009
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

AlFeCo2 Co AlCo Cr

Computed at

2023-03-18 07:44:06.168701

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: agm005496669).

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 agm005496669
data_agm005496669
_cell_length_a     6.97779
_cell_length_b     6.97779
_cell_length_c     6.97779
_cell_angle_alpha  33.59564
_cell_angle_beta   33.59564
_cell_angle_gamma  33.59564
_cell_volume       92.65922
_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 0.74924 0.74924 0.74924 1.00000
  Al2 Al 0.25076 0.25076 0.25076 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.37520 0.37520 0.37520 1.00000
  Co2 Co 0.87453 0.87453 0.87453 1.00000
  Co3 Co 0.12547 0.12547 0.12547 1.00000
  Co4 Co 0.62480 0.62480 0.62480 1.00000
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