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Ti3AlGa

Alexandria ALEX

Alex-ID: agm003705019 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ti3AlGa
Alex-ID
agm003705019
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
179.52
ų
Cell a
4.9949
Å
Cell b
6.4415
Å
Cell c
6.4415
Å
α angle
119.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3AlGa
Ti
6.00 · 60.0%
Al
2.00 · 20.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5361
eV/atom
Formation energy
0.1327
eV/atom
Corrected total energy
-59.5925
eV
Raw total energy
-59.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
9.5658
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_4415_spg194

Decomposition

TiAl Ti2Ga

Computed at

2022-04-29 22:20:49.851621

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: agm003705019).

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 agm003705019
data_agm003705019
_cell_length_a     4.99488
_cell_length_b     6.44146
_cell_length_c     6.44146
_cell_angle_alpha  119.98171
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.51688
_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 0.25000 0.80292 0.19708 1.00000
  Ti2 Ti 0.75000 0.19708 0.80292 1.00000
  Ti3 Ti 0.25000 0.80274 0.60601 1.00000
  Ti4 Ti 0.75000 0.19726 0.39399 1.00000
  Ti5 Ti 0.25000 0.39399 0.19726 1.00000
  Ti6 Ti 0.75000 0.60601 0.80274 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.25000 0.33345 0.66655 1.00000
  Ga2 Ga 0.75000 0.66655 0.33345 1.00000
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