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TiAl3(GaCo2)4

Alexandria ALEX

Alex-ID: agm047650124 · Space group: R-3m (#166)

Basic Information

Formula
TiAl3(GaCo2)4
Alex-ID
agm047650124
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.70
ų
Cell a
13.4845
Å
Cell b
13.4845
Å
Cell c
13.4845
Å
α angle
17.37
°
β angle
17.37
°
γ angle
17.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl3(GaCo2)4
Ti
1.00 · 6.3%
Al
3.00 · 18.8%
Ga
4.00 · 25.0%
Co
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.4400
eV/atom
Corrected total energy
-95.2798
eV
Raw total energy
-95.2798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5849
Total magnetisation
0.9388
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

AlGa2Co3 Al2GaCo3 TiGaCo2

Computed at

2024-11-09 10:15:59.710012

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: agm047650124).

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 agm047650124
data_agm047650124
_cell_length_a     13.48451
_cell_length_b     13.48451
_cell_length_c     13.48451
_cell_angle_alpha  17.36978
_cell_angle_beta   17.36978
_cell_angle_gamma  17.36978
_cell_volume       190.69816
_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 0.00000 0.00000 1.00000
  Al1 Al 0.75046 0.75046 0.75046 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.24954 0.24954 0.24954 1.00000
  Ga1 Ga 0.87459 0.87459 0.87459 1.00000
  Ga2 Ga 0.62486 0.62486 0.62486 1.00000
  Ga3 Ga 0.37514 0.37514 0.37514 1.00000
  Ga4 Ga 0.12541 0.12541 0.12541 1.00000
  Co1 Co 0.18743 0.18743 0.18743 1.00000
  Co2 Co 0.93685 0.93685 0.93685 1.00000
  Co3 Co 0.68808 0.68808 0.68808 1.00000
  Co4 Co 0.43786 0.43786 0.43786 1.00000
  Co5 Co 0.56214 0.56214 0.56214 1.00000
  Co6 Co 0.31192 0.31192 0.31192 1.00000
  Co7 Co 0.06315 0.06315 0.06315 1.00000
  Co8 Co 0.81257 0.81257 0.81257 1.00000
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