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HEAS Data Platform · Materials Science Database

Ti5Al2Si

Alexandria ALEX

Alex-ID: agm003477151 · Space group: I4/mcm (#140)

Basic Information

Formula
Ti5Al2Si
Alex-ID
agm003477151
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
259.75
ų
Cell a
6.8550
Å
Cell b
6.8550
Å
Cell c
7.3519
Å
α angle
117.79
°
β angle
117.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Al2Si
Ti
10.00 · 62.5%
Al
4.00 · 25.0%
Si
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.3612
eV/atom
Corrected total energy
-110.5561
eV
Raw total energy
-110.5561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.5391
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

TiAl Ti3Al Ti5Si3

Computed at

2022-02-20 08:40:07.384336

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: agm003477151).

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 agm003477151
data_agm003477151
_cell_length_a     6.85498
_cell_length_b     6.85498
_cell_length_c     7.35191
_cell_angle_alpha  117.78816
_cell_angle_beta   117.78816
_cell_angle_gamma  90.00000
_cell_volume       259.74975
_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 0.49811 0.68026 0.67837 1.00000
  Ti2 Ti 0.81974 0.00189 0.32163 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  Ti5 Ti 0.18026 0.99811 0.67837 1.00000
  Ti6 Ti 0.68026 0.18026 0.67837 1.00000
  Ti7 Ti 0.99811 0.49811 0.67837 1.00000
  Ti8 Ti 0.31974 0.81974 0.32163 1.00000
  Ti9 Ti 0.00189 0.50189 0.32163 1.00000
  Ti10 Ti 0.50189 0.31974 0.32163 1.00000
  Al1 Al 0.13509 0.36491 1.00000 1.00000
  Al2 Al 0.63509 0.13509 0.00000 1.00000
  Al3 Al 0.36491 0.86491 1.00000 1.00000
  Al4 Al 0.86491 0.63509 0.00000 1.00000
  Si1 Si 0.75000 0.75000 0.50000 1.00000
  Si2 Si 0.25000 0.25000 0.50000 1.00000
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