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Al4Co5

Alexandria ALEX

Alex-ID: agm005503286 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4Co5
Alex-ID
agm005503286
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.77
ų
Cell a
5.7387
Å
Cell b
5.7387
Å
Cell c
5.7387
Å
α angle
96.05
°
β angle
96.05
°
γ angle
142.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Co5
Al
4.00 · 44.4%
Co
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2672
eV/atom
Formation energy
-0.2606
eV/atom
Corrected total energy
-52.9466
eV
Raw total energy
-52.9466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
10.7261
Total magnetisation
3.1300
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

AlCo Co

Computed at

2023-03-19 11:39:33.609781

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: agm005503286).

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 agm005503286
data_agm005503286
_cell_length_a     5.73865
_cell_length_b     5.73865
_cell_length_c     5.73865
_cell_angle_alpha  96.04912
_cell_angle_beta   96.04912
_cell_angle_gamma  142.11436
_cell_volume       109.76884
_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 0.69560 0.00000 0.69560 1.00000
  Al2 Al 0.30440 0.00000 0.30440 1.00000
  Al3 Al 0.00000 0.30440 0.30440 1.00000
  Al4 Al 0.00000 0.69560 0.69560 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.66543 0.33457 0.00000 1.00000
  Co3 Co 0.33457 0.66543 0.00000 1.00000
  Co4 Co 0.33457 0.33457 0.66915 1.00000
  Co5 Co 0.66543 0.66543 0.33085 1.00000
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