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HEAS Data Platform · Materials Science Database

AlCo2

Alexandria ALEX

Alex-ID: agm005503284 · Space group: P-62m (#189)

Basic Information

Formula
AlCo2
Alex-ID
agm005503284
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
110.37
ų
Cell a
5.8595
Å
Cell b
5.8595
Å
Cell c
3.7119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCo2
Al
3.00 · 33.3%
Co
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4050
eV/atom
Formation energy
0.0091
eV/atom
Corrected total energy
-53.8972
eV
Raw total energy
-53.8972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.2713
Total magnetisation
5.8226
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

AlCo Co

Computed at

2023-03-19 11:42:46.022526

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: agm005503284).

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 agm005503284
data_agm005503284
_cell_length_a     5.85952
_cell_length_b     5.85952
_cell_length_c     3.71194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       110.37126
_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 0.33333 0.66667 0.00000 1.00000
  Al2 Al 0.66667 0.33333 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.24086 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.24086 0.00000 1.00000
  Co3 Co 0.75914 0.75914 0.00000 1.00000
  Co4 Co 0.56579 0.00000 0.50000 1.00000
  Co5 Co 0.00000 0.56579 0.50000 1.00000
  Co6 Co 0.43421 0.43421 0.50000 1.00000
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