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Ti3InGa

Alexandria ALEX

Alex-ID: agm005904084 · Space group: Cmcm (#63)

Basic Information

Formula
Ti3InGa
Alex-ID
agm005904084
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
195.26
ų
Cell a
5.3174
Å
Cell b
4.9592
Å
Cell c
7.8088
Å
α angle
108.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3InGa
Ti
6.00 · 60.0%
In
2.00 · 20.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3898
eV/atom
Formation energy
0.0949
eV/atom
Corrected total energy
-58.0182
eV
Raw total energy
-58.0182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
10.9875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

Ti2Ga TiIn

Computed at

2023-07-06 02:57:48.780777

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: agm005904084).

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 agm005904084
data_agm005904084
_cell_length_a     5.31737
_cell_length_b     4.95921
_cell_length_c     7.80883
_cell_angle_alpha  108.51415
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.26136
_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 0.90214 0.29754 1.00000
  Ti2 Ti 0.75000 0.39540 0.29754 1.00000
  Ti3 Ti 0.25000 0.60460 0.70246 1.00000
  Ti4 Ti 0.25000 0.09786 0.70246 1.00000
  Ti5 Ti 0.00000 1.00000 0.00000 1.00000
  Ti6 Ti 0.50000 0.00000 1.00000 1.00000
  In1 In 0.75000 0.82674 0.65348 1.00000
  In2 In 0.25000 0.17326 0.34652 1.00000
  Ga1 Ga 0.75000 0.46581 0.93162 1.00000
  Ga2 Ga 0.25000 0.53419 0.06838 1.00000
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