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Ti3AlCo4

Alexandria ALEX

Alex-ID: agm005917841 · Space group: P4/mmm (#123)

Basic Information

Formula
Ti3AlCo4
Alex-ID
agm005917841
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
205.34
ų
Cell a
4.1922
Å
Cell b
5.8421
Å
Cell c
8.3843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3AlCo4
Co
8.00 · 50.0%
Al
2.00 · 12.5%
Ti
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.4727
eV/atom
Corrected total energy
-119.4138
eV
Raw total energy
-119.4138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.0790
Total magnetisation
4.6803
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

TiAlCo2 TiCo

Computed at

2023-09-14 08:42:20.017637

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: agm005917841).

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 agm005917841
data_agm005917841
_cell_length_a     4.19223
_cell_length_b     5.84213
_cell_length_c     8.38428
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.34387
_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
  Co1 Co 0.50000 0.75293 0.00000 1.00000
  Co2 Co 0.50000 0.75293 0.50000 1.00000
  Co3 Co 0.50000 0.24707 0.00000 1.00000
  Co4 Co 0.50000 0.24707 0.50000 1.00000
  Co5 Co 0.00011 0.75295 0.75000 1.00000
  Co6 Co 0.99989 0.75295 0.25000 1.00000
  Co7 Co 0.99989 0.24705 0.25000 1.00000
  Co8 Co 0.00011 0.24705 0.75000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50004 0.00000 0.75000 1.00000
  Ti4 Ti 0.49996 0.00000 0.25000 1.00000
  Ti5 Ti 0.50006 0.50000 0.75000 1.00000
  Ti6 Ti 0.49994 0.50000 0.25000 1.00000
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