Navigation

HEAS Data Platform · Materials Science Database

Ti5Ga4Fe7

Alexandria ALEX

Alex-ID: agm008564752 · Space group: R3m (#160)

Basic Information

Formula
Ti5Ga4Fe7
Alex-ID
agm008564752
Elements
3
Sites
16
Space group
R3m (#160)
Crystal system
trigonal
Volume
204.67
ų
Cell a
13.9564
Å
Cell b
13.9564
Å
Cell c
13.9564
Å
α angle
17.08
°
β angle
17.08
°
γ angle
17.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Ga4Fe7
Ti
5.00 · 31.3%
Ga
4.00 · 25.0%
Fe
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.3376
eV/atom
Corrected total energy
-116.2321
eV
Raw total energy
-116.2321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5293
Total magnetisation
1.7100
μB

Additional Information

Prototype ID

A4B5C7_1_spg160

Decomposition

Ti2GaFe3 Ti11Ga9Fe4 TiGaFe2

Computed at

2024-05-13 06:44:40.429033

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: agm008564752).

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 agm008564752
data_agm008564752
_cell_length_a     13.95644
_cell_length_b     13.95644
_cell_length_c     13.95644
_cell_angle_alpha  17.08318
_cell_angle_beta   17.08318
_cell_angle_gamma  17.08318
_cell_volume       204.66529
_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 0.44357 0.44357 0.44357 1.00000
  Ti2 Ti 0.68311 0.68311 0.68311 1.00000
  Ti3 Ti 0.93701 0.93701 0.93701 1.00000
  Ti4 Ti 0.18876 0.18876 0.18876 1.00000
  Ti5 Ti 0.74856 0.74856 0.74856 1.00000
  Ga1 Ga 0.31168 0.31168 0.31168 1.00000
  Ga2 Ga 0.56326 0.56326 0.56326 1.00000
  Ga3 Ga 0.81517 0.81517 0.81517 1.00000
  Ga4 Ga 0.05765 0.05765 0.05765 1.00000
  Fe1 Fe 0.12587 0.12587 0.12587 1.00000
  Fe2 Fe 0.37536 0.37536 0.37536 1.00000
  Fe3 Fe 0.62414 0.62414 0.62414 1.00000
  Fe4 Fe 0.87574 0.87574 0.87574 1.00000
  Fe5 Fe 0.99724 0.99724 0.99724 1.00000
  Fe6 Fe 0.25010 0.25010 0.25010 1.00000
  Fe7 Fe 0.50279 0.50279 0.50279 1.00000
Get direct link