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Ti5Ga4Fe

Alexandria ALEX

Alex-ID: agm003658838 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti5Ga4Fe
Alex-ID
agm003658838
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.51
ų
Cell a
4.4944
Å
Cell b
6.5396
Å
Cell c
6.5396
Å
α angle
83.22
°
β angle
69.90
°
γ angle
69.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Ga4Fe
Ti
5.00 · 50.0%
Ga
4.00 · 40.0%
Fe
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3445
eV/atom
Formation energy
-0.1127
eV/atom
Corrected total energy
-61.1820
eV
Raw total energy
-61.1820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
9.6149
Total magnetisation
0.3447
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

TiGa TiFe

Computed at

2022-04-08 06:07:53.840958

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: agm003658838).

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 agm003658838
data_agm003658838
_cell_length_a     4.49437
_cell_length_b     6.53964
_cell_length_c     6.53964
_cell_angle_alpha  83.21878
_cell_angle_beta   69.90208
_cell_angle_gamma  69.90208
_cell_volume       169.51445
_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 0.81843 0.36514 0.99998 1.00000
  Ti2 Ti 0.18356 0.99998 0.63486 1.00000
  Ti3 Ti 0.81841 0.00002 0.36514 1.00000
  Ti4 Ti 0.18354 0.63486 0.00002 1.00000
  Ti5 Ti 0.50081 0.00000 1.00000 1.00000
  Ga1 Ga 0.50117 0.32102 0.67902 1.00000
  Ga2 Ga 0.82219 0.67902 0.67898 1.00000
  Ga3 Ga 0.18019 0.32098 0.32102 1.00000
  Ga4 Ga 0.50121 0.67898 0.32098 1.00000
  Fe1 Fe 0.00080 1.00000 0.00000 1.00000
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