Navigation

HEAS Data Platform · Materials Science Database

Ta(Ti3Ga2)2

Alexandria ALEX

Alex-ID: agm003661325 · Space group: I-42m (#121)

Basic Information

Formula
Ta(Ti3Ga2)2
Alex-ID
agm003661325
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
199.36
ų
Cell a
6.6590
Å
Cell b
6.6590
Å
Cell c
6.6590
Å
α angle
85.29
°
β angle
122.76
°
γ angle
122.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(Ti3Ga2)2
Ta
1.00 · 9.1%
Ti
6.00 · 54.5%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4661
eV/atom
Formation energy
0.0606
eV/atom
Corrected total energy
-70.6730
eV
Raw total energy
-70.6730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6289
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_183_spg121

Decomposition

TaTi3Ga2 Ti5Ga3 TiGa

Computed at

2022-04-08 13:45:45.513467

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: agm003661325).

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 agm003661325
data_agm003661325
_cell_length_a     6.65904
_cell_length_b     6.65904
_cell_length_c     6.65904
_cell_angle_alpha  85.28832
_cell_angle_beta   122.75656
_cell_angle_gamma  122.75656
_cell_volume       199.36013
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 1.00000 0.89604 0.54157 1.00000
  Ti2 Ti 1.00000 0.54157 0.89604 1.00000
  Ti3 Ti 0.64553 0.10396 0.10396 1.00000
  Ti4 Ti 0.50000 0.00000 0.50000 1.00000
  Ti5 Ti 0.35447 0.45843 0.45843 1.00000
  Ti6 Ti 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 1.00000 0.25825 0.60575 1.00000
  Ga2 Ga 0.65250 0.39425 0.39425 1.00000
  Ga3 Ga 1.00000 0.60575 0.25825 1.00000
  Ga4 Ga 0.34750 0.74175 0.74175 1.00000
Get direct link