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Ti3GaFe4

Alexandria ALEX

Alex-ID: agm045756418 · Space group: R-3m (#166)

Basic Information

Formula
Ti3GaFe4
Alex-ID
agm045756418
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.68
ų
Cell a
7.1811
Å
Cell b
7.1811
Å
Cell c
7.1811
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3GaFe4
Ti
3.00 · 37.5%
Ga
1.00 · 12.5%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.3904
eV/atom
Corrected total energy
-63.6880
eV
Raw total energy
-63.6880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.5972
Total magnetisation
-0.5792
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Ti2GaFe3 Ti5GaFe6

Computed at

2025-07-01 12:33:55

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: agm045756418).

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 agm045756418
data_agm045756418
_cell_length_a     7.18113
_cell_length_b     7.18113
_cell_length_c     7.18113
_cell_angle_alpha  33.53781
_cell_angle_beta   33.53781
_cell_angle_gamma  33.53781
_cell_volume       100.68198
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.24566 0.24566 0.24566 1.00000
  Ti3 Ti 0.75434 0.75434 0.75434 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.62613 0.62613 0.62613 1.00000
  Fe2 Fe 0.12206 0.12206 0.12206 1.00000
  Fe3 Fe 0.87794 0.87794 0.87794 1.00000
  Fe4 Fe 0.37387 0.37387 0.37387 1.00000
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