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Ti2Ga

Alexandria ALEX

Alex-ID: agm008090174 · Space group: Pnma (#62)

Basic Information

Formula
Ti2Ga
Alex-ID
agm008090174
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
196.27
ų
Cell a
4.3944
Å
Cell b
5.3258
Å
Cell c
8.3862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Ga
Ti
8.00 · 66.7%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.3743
eV/atom
Corrected total energy
-79.7683
eV
Raw total energy
-79.7683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
13.9280
Total magnetisation
-0.0123
μB

Additional Information

Prototype ID

AB2_2291_spg62

Decomposition

Ti2Ga

Computed at

2024-05-10 18:05:47.285779

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: agm008090174).

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 agm008090174
data_agm008090174
_cell_length_a     4.39438
_cell_length_b     5.32577
_cell_length_c     8.38621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.26644
_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 0.75000 0.39901 0.19584 1.00000
  Ti2 Ti 0.25000 0.10099 0.69584 1.00000
  Ti3 Ti 0.75000 0.89901 0.30416 1.00000
  Ti4 Ti 0.25000 0.60099 0.80416 1.00000
  Ti5 Ti 0.75000 0.32928 0.52529 1.00000
  Ti6 Ti 0.25000 0.17072 0.02529 1.00000
  Ti7 Ti 0.75000 0.82928 0.97471 1.00000
  Ti8 Ti 0.25000 0.67072 0.47471 1.00000
  Ga1 Ga 0.75000 0.80640 0.64414 1.00000
  Ga2 Ga 0.25000 0.69360 0.14414 1.00000
  Ga3 Ga 0.75000 0.30640 0.85586 1.00000
  Ga4 Ga 0.25000 0.19360 0.35586 1.00000
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