Navigation

HEAS Data Platform · Materials Science Database

Ti3Al2Fe7

Alexandria ALEX

Alex-ID: agm024665587 · Space group: R-3m (#166)

Basic Information

Formula
Ti3Al2Fe7
Alex-ID
agm024665587
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.41
ų
Cell a
8.2603
Å
Cell b
8.2603
Å
Cell c
8.2603
Å
α angle
34.16
°
β angle
34.16
°
γ angle
34.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Al2Fe7
Ti
3.00 · 25.0%
Al
2.00 · 16.7%
Fe
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.2428
eV/atom
Corrected total energy
-93.3284
eV
Raw total energy
-93.3284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5775
Total magnetisation
9.2146
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

TiAlFe2 TiFe2 Fe

Computed at

2025-05-15 09:32:50

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: agm024665587).

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 agm024665587
data_agm024665587
_cell_length_a     8.26035
_cell_length_b     8.26035
_cell_length_c     8.26035
_cell_angle_alpha  34.15561
_cell_angle_beta   34.15561
_cell_angle_gamma  34.15561
_cell_volume       158.40882
_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 0.14224 0.14224 0.14224 1.00000
  Ti3 Ti 0.85776 0.85776 0.85776 1.00000
  Al1 Al 0.33391 0.33391 0.33391 1.00000
  Al2 Al 0.66609 0.66609 0.66609 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.08296 0.58869 0.58869 1.00000
  Fe3 Fe 0.58869 0.58869 0.08296 1.00000
  Fe4 Fe 0.58869 0.08296 0.58869 1.00000
  Fe5 Fe 0.91704 0.41131 0.41131 1.00000
  Fe6 Fe 0.41131 0.91704 0.41131 1.00000
  Fe7 Fe 0.41131 0.41131 0.91704 1.00000
Get direct link