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TiGa2

Alexandria ALEX

Alex-ID: agm005263069 · Space group: I4_1/amd (#141)

Basic Information

Formula
TiGa2
Alex-ID
agm005263069
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
189.22
ų
Cell a
12.5115
Å
Cell b
12.5115
Å
Cell c
12.5115
Å
α angle
161.89
°
β angle
161.89
°
γ angle
25.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiGa2
Ti
4.00 · 33.3%
Ga
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4421
eV/atom
Corrected total energy
-61.1190
eV
Raw total energy
-61.1190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.7052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

TiGa2

Computed at

2022-12-12 10:15:42.226286

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: agm005263069).

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 agm005263069
data_agm005263069
_cell_length_a     12.51146
_cell_length_b     12.51146
_cell_length_c     12.51146
_cell_angle_alpha  161.88790
_cell_angle_beta   161.88790
_cell_angle_gamma  25.72335
_cell_volume       189.21749
_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 0.32619 0.82619 0.50000 1.00000
  Ti2 Ti 0.17381 0.67381 0.50000 1.00000
  Ti3 Ti 0.57619 0.57619 0.00000 1.00000
  Ti4 Ti 0.42381 0.42381 0.00000 1.00000
  Ga1 Ga 0.08836 0.08836 0.00000 1.00000
  Ga2 Ga 0.66164 0.16164 0.50000 1.00000
  Ga3 Ga 0.91164 0.91164 0.00000 1.00000
  Ga4 Ga 0.83836 0.33836 0.50000 1.00000
  Ga5 Ga 0.75041 0.75041 0.00000 1.00000
  Ga6 Ga 0.50041 0.00041 0.50000 1.00000
  Ga7 Ga 0.99959 0.49959 0.50000 1.00000
  Ga8 Ga 0.24959 0.24959 0.00000 1.00000
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