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Ti2AlCo3

Alexandria ALEX

Alex-ID: agm005706388 · Space group: Cmmm (#65)

Basic Information

Formula
Ti2AlCo3
Alex-ID
agm005706388
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
76.40
ų
Cell a
2.9672
Å
Cell b
4.1406
Å
Cell c
6.5544
Å
α angle
108.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AlCo3
Ti
2.00 · 33.3%
Al
1.00 · 16.7%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.4812
eV/atom
Corrected total energy
-43.7942
eV
Raw total energy
-43.7942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.6387
Total magnetisation
1.7280
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

TiAlCo2 TiCo

Computed at

2023-08-07 04:04:47.686295

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: agm005706388).

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 agm005706388
data_agm005706388
_cell_length_a     2.96722
_cell_length_b     4.14057
_cell_length_c     6.55436
_cell_angle_alpha  108.41295
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       76.40425
_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
  Ti1 Ti 0.00000 0.33713 0.67426 1.00000
  Ti2 Ti 0.00000 0.66287 0.32574 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.83044 0.66088 1.00000
  Co3 Co 0.50000 0.16956 0.33912 1.00000
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