Navigation

HEAS Data Platform · Materials Science Database

Ti2Al6Ga

Alexandria ALEX

Alex-ID: agm005671014 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Al6Ga
Alex-ID
agm005671014
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.66
ų
Cell a
3.9013
Å
Cell b
6.2482
Å
Cell c
6.6817
Å
α angle
109.82
°
β angle
106.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Al6Ga
Ti
2.00 · 22.2%
Al
6.00 · 66.7%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.2733
eV/atom
Corrected total energy
-43.7520
eV
Raw total energy
-43.7520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

TiAl3 Al19Ga TiAl2Ga

Computed at

2023-07-06 10:27:28.243830

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: agm005671014).

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 agm005671014
data_agm005671014
_cell_length_a     3.90129
_cell_length_b     6.24821
_cell_length_c     6.68168
_cell_angle_alpha  109.81598
_cell_angle_beta   106.97410
_cell_angle_gamma  90.00001
_cell_volume       145.66466
_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 0.94543 0.18483 0.89086 1.00000
  Ti2 Ti 0.05457 0.81517 0.10914 1.00000
  Al1 Al 0.39689 0.84283 0.79379 1.00000
  Al2 Al 0.60311 0.15717 0.20621 1.00000
  Al3 Al 0.72162 0.85043 0.44325 1.00000
  Al4 Al 0.16976 0.50267 0.33952 1.00000
  Al5 Al 0.27838 0.14957 0.55675 1.00000
  Al6 Al 0.83024 0.49733 0.66048 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
Get direct link