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Ti2Al5Ga2

Alexandria ALEX

Alex-ID: agm003313093 · Space group: Ima2 (#46)

Basic Information

Formula
Ti2Al5Ga2
Alex-ID
agm003313093
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
317.45
ų
Cell a
7.7411
Å
Cell b
6.8863
Å
Cell c
7.8930
Å
α angle
115.86
°
β angle
119.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Al5Ga2
Ti
4.00 · 22.2%
Al
10.00 · 55.6%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3011
eV/atom
Formation energy
-0.0618
eV/atom
Corrected total energy
-82.2651
eV
Raw total energy
-82.2651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0670
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B2C5_211_spg46

Decomposition

TiAl3 Al19Ga TiAl2Ga

Computed at

2022-01-19 06:55:19.480380

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: agm003313093).

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 agm003313093
data_agm003313093
_cell_length_a     7.74111
_cell_length_b     6.88634
_cell_length_c     7.89296
_cell_angle_alpha  115.86380
_cell_angle_beta   119.36561
_cell_angle_gamma  90.00000
_cell_volume       317.44922
_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 0.98315 0.00000 1.00000
  Ti2 Ti 0.50000 0.48315 0.00000 1.00000
  Ti3 Ti 0.20091 0.21019 0.50000 1.00000
  Ti4 Ti 0.79909 0.71019 0.50000 1.00000
  Al1 Al 0.17362 0.65498 0.80747 1.00000
  Al2 Al 0.82638 0.84751 0.19253 1.00000
  Al3 Al 0.13385 0.15498 0.80747 1.00000
  Al4 Al 0.86615 0.34751 0.19253 1.00000
  Al5 Al 0.51817 0.91751 0.26717 1.00000
  Al6 Al 0.48183 0.65033 0.73283 1.00000
  Al7 Al 0.24900 0.41751 0.26717 1.00000
  Al8 Al 0.75100 0.15033 0.73283 1.00000
  Al9 Al 0.14516 0.76847 0.50000 1.00000
  Al10 Al 0.85484 0.26847 0.50000 1.00000
  Ga1 Ga 0.18376 0.74833 0.19281 1.00000
  Ga2 Ga 0.81624 0.55552 0.80719 1.00000
  Ga3 Ga 0.50905 0.24833 0.19281 1.00000
  Ga4 Ga 0.49095 0.05552 0.80719 1.00000
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