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Ti7Al5

Alexandria ALEX

Alex-ID: agm003293136 · Space group: R-3m (#166)

Basic Information

Formula
Ti7Al5
Alex-ID
agm003293136
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.89
ų
Cell a
4.5257
Å
Cell b
4.5152
Å
Cell c
11.8799
Å
α angle
101.01
°
β angle
90.00
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Al5
Ti
7.00 · 58.3%
Al
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
-0.1667
eV/atom
Corrected total energy
-75.9922
eV
Raw total energy
-75.9922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.3500
Total magnetisation
-0.0411
μB

Additional Information

Prototype ID

A5B7_93_spg166

Decomposition

TiAl Ti3Al

Computed at

2022-01-17 04:12:29.559992

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: agm003293136).

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 agm003293136
data_agm003293136
_cell_length_a     4.52571
_cell_length_b     4.51521
_cell_length_c     11.87990
_cell_angle_alpha  101.01181
_cell_angle_beta   90.00000
_cell_angle_gamma  120.07696
_cell_volume       204.89148
_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 0.22606 0.45212 0.67422 1.00000
  Ti2 Ti 0.77394 0.54788 0.32578 1.00000
  Ti3 Ti 0.07082 0.14163 0.21885 1.00000
  Ti4 Ti 0.92918 0.85837 0.78115 1.00000
  Ti5 Ti 0.69466 0.38931 0.08645 1.00000
  Ti6 Ti 0.50000 0.00000 0.50000 1.00000
  Ti7 Ti 0.30534 0.61069 0.91355 1.00000
  Al1 Al 0.14667 0.29334 0.44136 1.00000
  Al2 Al 0.85333 0.70666 0.55864 1.00000
  Al3 Al 0.39704 0.79407 0.19618 1.00000
  Al4 Al 0.60296 0.20593 0.80382 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
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