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AlCo2

Alexandria ALEX

Alex-ID: agm005437281 · Space group: C2/m (#12)

Basic Information

Formula
AlCo2
Alex-ID
agm005437281
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
70.28
ų
Cell a
4.5759
Å
Cell b
4.5759
Å
Cell c
6.3240
Å
α angle
69.86
°
β angle
69.86
°
γ angle
34.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCo2
Al
2.00 · 33.3%
Co
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1807
eV/atom
Formation energy
-0.2152
eV/atom
Corrected total energy
-37.2775
eV
Raw total energy
-37.2775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.1777
Total magnetisation
4.6290
μB

Additional Information

Prototype ID

AB2_2148_spg12

Decomposition

AlCo Co

Computed at

2023-03-18 04:39:10.963430

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: agm005437281).

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 agm005437281
data_agm005437281
_cell_length_a     4.57591
_cell_length_b     4.57591
_cell_length_c     6.32398
_cell_angle_alpha  69.86075
_cell_angle_beta   69.86075
_cell_angle_gamma  34.68638
_cell_volume       70.28389
_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 0.17250 0.17250 0.87810 1.00000
  Al2 Al 0.82750 0.82750 0.12190 1.00000
  Co1 Co 0.85103 0.85103 0.54604 1.00000
  Co2 Co 0.52158 0.52158 0.22668 1.00000
  Co3 Co 0.47842 0.47842 0.77332 1.00000
  Co4 Co 0.14897 0.14897 0.45396 1.00000
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