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Al4CrCo

Alexandria ALEX

Alex-ID: agm005442736 · Space group: F-43m (#216)

Basic Information

Formula
Al4CrCo
Alex-ID
agm005442736
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
90.07
ų
Cell a
5.0315
Å
Cell b
5.0315
Å
Cell c
5.0315
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4CrCo
Al
4.00 · 66.7%
Cr
1.00 · 16.7%
Co
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5692
eV/atom
Formation energy
0.2434
eV/atom
Corrected total energy
-30.2688
eV
Raw total energy
-30.2688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
4.3017
Total magnetisation
4.4317
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Al3Cr4 Al5Co2 Al3Cr

Computed at

2023-03-18 04:15:08.399672

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: agm005442736).

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 agm005442736
data_agm005442736
_cell_length_a     5.03145
_cell_length_b     5.03145
_cell_length_c     5.03145
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       90.06698
_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 0.87573 0.37476 0.37476 1.00000
  Al2 Al 0.37476 0.37476 0.87573 1.00000
  Al3 Al 0.37476 0.87573 0.37476 1.00000
  Al4 Al 0.37476 0.37476 0.37476 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.75000 0.75000 0.75000 1.00000
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