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Ti6AlGa2

Alexandria ALEX

Alex-ID: agm005754303 · Space group: Immm (#71)

Basic Information

Formula
Ti6AlGa2
Alex-ID
agm005754303
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.60
ų
Cell a
2.7377
Å
Cell b
8.1077
Å
Cell c
8.1077
Å
α angle
57.29
°
β angle
80.28
°
γ angle
80.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6AlGa2
Ti
6.00 · 66.7%
Al
1.00 · 11.1%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2383
eV/atom
Formation energy
-0.1372
eV/atom
Corrected total energy
-58.4086
eV
Raw total energy
-58.4086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
13.0210
Total magnetisation
1.2744
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

TiAl Ti3Al Ti2Ga

Computed at

2023-07-06 10:54:20.012035

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: agm005754303).

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 agm005754303
data_agm005754303
_cell_length_a     2.73774
_cell_length_b     8.10766
_cell_length_c     8.10765
_cell_angle_alpha  57.29343
_cell_angle_beta   80.27978
_cell_angle_gamma  80.27979
_cell_volume       148.60096
_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 0.16911 0.51208 0.14969 1.00000
  Ti2 Ti 0.83089 0.48792 0.85031 1.00000
  Ti3 Ti 0.83089 0.85031 0.48792 1.00000
  Ti4 Ti 0.00000 0.16996 0.83004 1.00000
  Ti5 Ti 1.00000 0.83004 0.16996 1.00000
  Ti6 Ti 0.16911 0.14969 0.51208 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.34683 0.15317 0.15317 1.00000
  Ga2 Ga 0.65317 0.84683 0.84683 1.00000
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