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Ti2Al3Ga2

Alexandria ALEX

Alex-ID: agm003306261 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Al3Ga2
Alex-ID
agm003306261
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.10
ų
Cell a
3.7435
Å
Cell b
5.1713
Å
Cell c
6.4668
Å
α angle
101.29
°
β angle
90.00
°
γ angle
111.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Al3Ga2
Ti
2.00 · 28.6%
Al
3.00 · 42.9%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.2630
eV/atom
Corrected total energy
-34.9263
eV
Raw total energy
-34.9263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3978
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

TiGa2 TiAl2 TiAl2Ga

Computed at

2022-01-23 04:25:23.466331

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: agm003306261).

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 agm003306261
data_agm003306261
_cell_length_a     3.74354
_cell_length_b     5.17133
_cell_length_c     6.46683
_cell_angle_alpha  101.28636
_cell_angle_beta   90.00000
_cell_angle_gamma  111.22008
_cell_volume       114.10253
_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 0.13484 0.26969 0.42733 1.00000
  Ti2 Ti 0.86516 0.73031 0.57267 1.00000
  Al1 Al 0.29471 0.58943 0.84820 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.70529 0.41057 0.15180 1.00000
  Ga1 Ga 0.58483 0.16965 0.71549 1.00000
  Ga2 Ga 0.41517 0.83035 0.28451 1.00000
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