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Al4Co3

Alexandria ALEX

Alex-ID: agm005487258 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4Co3
Alex-ID
agm005487258
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
89.03
ų
Cell a
9.9285
Å
Cell b
9.9285
Å
Cell c
9.9285
Å
α angle
162.44
°
β angle
162.44
°
γ angle
24.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Co3
Al
4.00 · 57.1%
Co
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2252
eV/atom
Formation energy
-0.3225
eV/atom
Corrected total energy
-38.6110
eV
Raw total energy
-38.6110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
4.2136
Total magnetisation
2.5828
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Al5Co2 AlCo

Computed at

2023-03-17 22:29:33.729643

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: agm005487258).

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 agm005487258
data_agm005487258
_cell_length_a     9.92855
_cell_length_b     9.92855
_cell_length_c     9.92855
_cell_angle_alpha  162.44365
_cell_angle_beta   162.44365
_cell_angle_gamma  24.92754
_cell_volume       89.02705
_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 0.84554 0.84554 0.00000 1.00000
  Al2 Al 0.15446 0.15446 0.00000 1.00000
  Al3 Al 0.56807 0.56807 0.00000 1.00000
  Al4 Al 0.43193 0.43193 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.71038 0.71038 0.00000 1.00000
  Co3 Co 0.28962 0.28962 0.00000 1.00000
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