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Ti4Al5Fe2

Alexandria ALEX

Alex-ID: agm002249306 · Space group: P2/m (#10)

Basic Information

Formula
Ti4Al5Fe2
Alex-ID
agm002249306
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
170.78
ų
Cell a
2.9490
Å
Cell b
6.8614
Å
Cell c
8.4670
Å
α angle
94.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Al5Fe2
Al
5.00 · 45.5%
Fe
2.00 · 18.2%
Ti
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.3642
eV/atom
Corrected total energy
-71.2393
eV
Raw total energy
-71.2393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4574
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

TiAl2 Ti5AlFe6

Computed at

2023-03-24 04:13:08.803025

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: agm002249306).

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 agm002249306
data_agm002249306
_cell_length_a     2.94901
_cell_length_b     6.86135
_cell_length_c     8.46704
_cell_angle_alpha  94.55584
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.78261
_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
  Al1 Al 0.00000 0.45900 0.67055 1.00000
  Al2 Al 0.00000 0.83610 0.85525 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.16390 0.14475 1.00000
  Al5 Al 0.00000 0.54100 0.32945 1.00000
  Fe1 Fe 0.00000 0.91886 0.35670 1.00000
  Fe2 Fe 0.00000 0.08114 0.64330 1.00000
  Ti1 Ti 0.50000 0.21147 0.44058 1.00000
  Ti2 Ti 0.50000 0.81731 0.14537 1.00000
  Ti3 Ti 0.50000 0.78853 0.55942 1.00000
  Ti4 Ti 0.50000 0.18269 0.85463 1.00000
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