Navigation

HEAS Data Platform · Materials Science Database

Ti3Ga4

Alexandria ALEX

Alex-ID: agm011502186 · Space group: C2/m (#12)

Basic Information

Formula
Ti3Ga4
Alex-ID
agm011502186
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.14
ų
Cell a
5.2681
Å
Cell b
5.2681
Å
Cell c
5.8868
Å
α angle
89.73
°
β angle
89.73
°
γ angle
43.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ga4
Ti
3.00 · 42.9%
Ga
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.3672
eV/atom
Corrected total energy
-38.3723
eV
Raw total energy
-38.3723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
4.6203
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

A3B4_52_spg12

Decomposition

Ti2Ga3 TiGa

Computed at

2024-05-05 21:52:40.825937

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: agm011502186).

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 agm011502186
data_agm011502186
_cell_length_a     5.26810
_cell_length_b     5.26810
_cell_length_c     5.88675
_cell_angle_alpha  89.73186
_cell_angle_beta   89.73186
_cell_angle_gamma  43.82910
_cell_volume       113.13662
_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 0.35494 0.35494 0.07142 1.00000
  Ti2 Ti 0.64506 0.64506 0.92858 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.79593 0.79593 0.37731 1.00000
  Ga2 Ga 0.20407 0.20407 0.62269 1.00000
  Ga3 Ga 0.93580 0.93580 0.79815 1.00000
  Ga4 Ga 0.06420 0.06420 0.20185 1.00000
Get direct link