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TiAl

Alexandria ALEX

Alex-ID: agm004469640 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
TiAl
Alex-ID
agm004469640
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
666.59
ų
Cell a
7.9483
Å
Cell b
18.4332
Å
Cell c
4.5497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl
Ti
16.00 · 50.0%
Al
16.00 · 50.0%

Energy & Stability

Energy above hull
0.9682
eV/atom
Formation energy
0.5640
eV/atom
Corrected total energy
-168.1981
eV
Raw total energy
-168.1981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
28.6439
Total magnetisation
3.1557
μB

Additional Information

Prototype ID

AB_2270_spg70

Decomposition

TiAl

Computed at

2022-05-29 11:33:48.998919

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: agm004469640).

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 agm004469640
data_agm004469640
_cell_length_a     7.94831
_cell_length_b     18.43317
_cell_length_c     4.54974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       666.59435
_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 0.25327 1.00000
  Ti2 Ti 0.00000 0.00000 0.74673 1.00000
  Ti3 Ti 0.25000 0.75000 0.99673 1.00000
  Ti4 Ti 0.25000 0.75000 0.50327 1.00000
  Ti5 Ti 0.00000 0.50000 0.75327 1.00000
  Ti6 Ti 0.00000 0.50000 0.24673 1.00000
  Ti7 Ti 0.25000 0.25000 0.49673 1.00000
  Ti8 Ti 0.25000 0.25000 0.00327 1.00000
  Ti9 Ti 0.50000 0.00000 0.75327 1.00000
  Ti10 Ti 0.50000 0.00000 0.24673 1.00000
  Ti11 Ti 0.75000 0.75000 0.49673 1.00000
  Ti12 Ti 0.75000 0.75000 0.00327 1.00000
  Ti13 Ti 0.50000 0.50000 0.25327 1.00000
  Ti14 Ti 0.50000 0.50000 0.74673 1.00000
  Ti15 Ti 0.75000 0.25000 0.99673 1.00000
  Ti16 Ti 0.75000 0.25000 0.50327 1.00000
  Al1 Al 0.00000 0.65283 0.00000 1.00000
  Al2 Al 0.00000 0.34717 0.00000 1.00000
  Al3 Al 0.25000 0.09717 0.25000 1.00000
  Al4 Al 0.25000 0.40283 0.25000 1.00000
  Al5 Al 0.00000 0.15283 0.50000 1.00000
  Al6 Al 0.00000 0.84717 0.50000 1.00000
  Al7 Al 0.25000 0.59717 0.75000 1.00000
  Al8 Al 0.25000 0.90283 0.75000 1.00000
  Al9 Al 0.50000 0.65283 0.50000 1.00000
  Al10 Al 0.50000 0.34717 0.50000 1.00000
  Al11 Al 0.75000 0.09717 0.75000 1.00000
  Al12 Al 0.75000 0.40283 0.75000 1.00000
  Al13 Al 0.50000 0.15283 0.00000 1.00000
  Al14 Al 0.50000 0.84717 0.00000 1.00000
  Al15 Al 0.75000 0.59717 0.25000 1.00000
  Al16 Al 0.75000 0.90283 0.25000 1.00000
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