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Ti4InGa2

Alexandria ALEX

Alex-ID: agm003445482 · Space group: P2_1/m (#11)

Basic Information

Formula
Ti4InGa2
Alex-ID
agm003445482
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
249.70
ų
Cell a
7.0758
Å
Cell b
5.5512
Å
Cell c
7.2053
Å
α angle
90.00
°
β angle
118.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4InGa2
Ti
8.00 · 57.1%
In
2.00 · 14.3%
Ga
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2277
eV/atom
Formation energy
-0.1263
eV/atom
Corrected total energy
-82.5846
eV
Raw total energy
-82.5846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
12.2465
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_900_spg11

Decomposition

Ti5Ga3 Ti2In5 Ti2Ga

Computed at

2022-02-20 03:37:40.882876

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: agm003445482).

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 agm003445482
data_agm003445482
_cell_length_a     7.07583
_cell_length_b     5.55117
_cell_length_c     7.20532
_cell_angle_alpha  90.00000
_cell_angle_beta   118.08294
_cell_angle_gamma  90.00000
_cell_volume       249.69828
_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 0.58058 0.50256 0.22168 1.00000
  Ti2 Ti 0.13981 0.75000 0.90493 1.00000
  Ti3 Ti 0.86019 0.25000 0.09507 1.00000
  Ti4 Ti 0.58058 0.99744 0.22168 1.00000
  Ti5 Ti 0.04614 0.25000 0.52230 1.00000
  Ti6 Ti 0.41942 0.00256 0.77832 1.00000
  Ti7 Ti 0.41942 0.49744 0.77832 1.00000
  Ti8 Ti 0.95386 0.75000 0.47770 1.00000
  In1 In 0.26073 0.75000 0.34200 1.00000
  In2 In 0.73927 0.25000 0.65800 1.00000
  Ga1 Ga 0.79726 0.75000 0.04695 1.00000
  Ga2 Ga 0.20274 0.25000 0.95305 1.00000
  Ga3 Ga 0.30392 0.25000 0.35823 1.00000
  Ga4 Ga 0.69608 0.75000 0.64177 1.00000
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