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Ti5In4Ga

Alexandria ALEX

Alex-ID: agm003658830 · Space group: I4mm (#107)

Basic Information

Formula
Ti5In4Ga
Alex-ID
agm003658830
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
204.24
ų
Cell a
4.7130
Å
Cell b
6.9920
Å
Cell c
6.9920
Å
α angle
83.48
°
β angle
70.30
°
γ angle
70.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5In4Ga
Ti
5.00 · 50.0%
In
4.00 · 40.0%
Ga
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2299
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-53.3694
eV
Raw total energy
-53.3694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5338
Total magnetisation
2.9369
μB

Additional Information

Prototype ID

AB4C5_159_spg107

Decomposition

Ti2In5 Ti2Ga TiIn

Computed at

2022-04-08 06:10:36.674359

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: agm003658830).

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 agm003658830
data_agm003658830
_cell_length_a     4.71301
_cell_length_b     6.99204
_cell_length_c     6.99204
_cell_angle_alpha  83.47785
_cell_angle_beta   70.30415
_cell_angle_gamma  70.30415
_cell_volume       204.24080
_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 0.78761 0.37410 0.99998 1.00000
  Ti2 Ti 0.16171 0.99998 0.62590 1.00000
  Ti3 Ti 0.78759 0.00002 0.37410 1.00000
  Ti4 Ti 0.16169 0.62590 0.00002 1.00000
  Ti5 Ti 0.61212 0.00000 1.00000 1.00000
  In1 In 0.47196 0.30703 0.69301 1.00000
  In2 In 0.77900 0.69301 0.69297 1.00000
  In3 In 0.16497 0.30699 0.30703 1.00000
  In4 In 0.47201 0.69297 0.30699 1.00000
  Ga1 Ga 0.11163 1.00000 0.00000 1.00000
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