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Ti3Ga2C

Alexandria ALEX

Alex-ID: agm071352136 · Space group: P4_132 (#213)

Alexandria Database API

Basic Information

Formula
Ti3Ga2C
Alex-ID
agm071352136
Elements
3
Sites
24
Space group
P4_132 (#213)
Crystal system
cubic
Volume
335.75
ų
Cell a
6.9503
Å
Cell b
6.9503
Å
Cell c
6.9503
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ga2C
Ti
12.00 · 50.0%
Ga
8.00 · 33.3%
C
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.5581
eV/atom
Corrected total energy
-169.2631
eV
Raw total energy
-169.2631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7140
Total magnetisation
3.4006
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

Ti2GaC TiGa

Computed at

2025-04-15 04:32:02

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: agm071352136).

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 agm071352136
data_agm071352136
_cell_length_a     6.95031
_cell_length_b     6.95031
_cell_length_c     6.95031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.74721
_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 0.29172 0.45828 0.87500 1.00000
  Ti2 Ti 0.20828 0.54172 0.37500 1.00000
  Ti3 Ti 0.70828 0.95828 0.62500 1.00000
  Ti4 Ti 0.79172 0.04172 0.12500 1.00000
  Ti5 Ti 0.45828 0.87500 0.29172 1.00000
  Ti6 Ti 0.54172 0.37500 0.20828 1.00000
  Ti7 Ti 0.95828 0.62500 0.70828 1.00000
  Ti8 Ti 0.04172 0.12500 0.79172 1.00000
  Ti9 Ti 0.87500 0.29172 0.45828 1.00000
  Ti10 Ti 0.37500 0.20828 0.54172 1.00000
  Ti11 Ti 0.62500 0.70828 0.95828 1.00000
  Ti12 Ti 0.12500 0.79172 0.04172 1.00000
  Ga1 Ga 0.68189 0.31811 0.81811 1.00000
  Ga2 Ga 0.81811 0.68189 0.31811 1.00000
  Ga3 Ga 0.31811 0.81811 0.68189 1.00000
  Ga4 Ga 0.18189 0.18189 0.18189 1.00000
  Ga5 Ga 0.06811 0.93189 0.43189 1.00000
  Ga6 Ga 0.93189 0.43189 0.06811 1.00000
  Ga7 Ga 0.43189 0.06811 0.93189 1.00000
  Ga8 Ga 0.56811 0.56811 0.56811 1.00000
  C1 C 0.37500 0.62500 0.12500 1.00000
  C2 C 0.12500 0.37500 0.62500 1.00000
  C3 C 0.62500 0.12500 0.37500 1.00000
  C4 C 0.87500 0.87500 0.87500 1.00000
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