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AlCo3

Alexandria ALEX

Alex-ID: agm005496665 · Space group: I4/mmm (#139)

Basic Information

Formula
AlCo3
Alex-ID
agm005496665
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.88
ų
Cell a
7.2815
Å
Cell b
7.2815
Å
Cell c
7.2815
Å
α angle
150.94
°
β angle
150.94
°
γ angle
41.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCo3
Al
2.00 · 25.0%
Co
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.1764
eV/atom
Corrected total energy
-51.6448
eV
Raw total energy
-51.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.5679
Total magnetisation
6.9269
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

AlCo Co

Computed at

2023-03-18 08:03:45.938393

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: agm005496665).

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 agm005496665
data_agm005496665
_cell_length_a     7.28146
_cell_length_b     7.28146
_cell_length_c     7.28146
_cell_angle_alpha  150.93925
_cell_angle_beta   150.93925
_cell_angle_gamma  41.56441
_cell_volume       90.88140
_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 0.62380 0.62380 0.00000 1.00000
  Al2 Al 0.37620 0.37620 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.75000 0.25000 0.50000 1.00000
  Co4 Co 0.25000 0.75000 0.50000 1.00000
  Co5 Co 0.87438 0.87438 0.00000 1.00000
  Co6 Co 0.12562 0.12562 0.00000 1.00000
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