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TaTi3Al2

Alexandria ALEX

Alex-ID: agm005666757 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
TaTi3Al2
Alex-ID
agm005666757
Elements
3
Sites
24
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
398.90
ų
Cell a
5.5017
Å
Cell b
9.1499
Å
Cell c
9.1499
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi3Al2
Ta
4.00 · 16.7%
Ti
12.00 · 50.0%
Al
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1839
eV/atom
Formation energy
-0.1256
eV/atom
Corrected total energy
-175.1285
eV
Raw total energy
-175.1285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.3232
Total magnetisation
6.6515
μB

Additional Information

Prototype ID

AB2C3_2046_spg191

Decomposition

TaTi3Al2

Computed at

2023-08-07 03:10:18.520613

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: agm005666757).

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 agm005666757
data_agm005666757
_cell_length_a     5.50166
_cell_length_b     9.14992
_cell_length_c     9.14992
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.89520
_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
  Ta1 Ta 1.00000 0.66667 0.33333 1.00000
  Ta2 Ta 0.00000 0.33333 0.66667 1.00000
  Ta3 Ta 0.50000 0.33333 0.66667 1.00000
  Ta4 Ta 0.50000 0.66667 0.33333 1.00000
  Ti1 Ti 0.99998 0.83447 0.66895 1.00000
  Ti2 Ti 0.99998 0.83447 0.16553 1.00000
  Ti3 Ti 0.99998 0.33105 0.16553 1.00000
  Ti4 Ti 0.00002 0.16553 0.33105 1.00000
  Ti5 Ti 0.00002 0.16553 0.83447 1.00000
  Ti6 Ti 0.00002 0.66895 0.83447 1.00000
  Ti7 Ti 0.49998 0.16553 0.33105 1.00000
  Ti8 Ti 0.49998 0.16553 0.83447 1.00000
  Ti9 Ti 0.49998 0.66895 0.83447 1.00000
  Ti10 Ti 0.50002 0.83447 0.66895 1.00000
  Ti11 Ti 0.50002 0.83447 0.16553 1.00000
  Ti12 Ti 0.50002 0.33105 0.16553 1.00000
  Al1 Al 0.25000 0.00000 0.00000 1.00000
  Al2 Al 0.75000 0.00000 0.00000 1.00000
  Al3 Al 0.25000 0.49999 0.99998 1.00000
  Al4 Al 0.25000 0.49999 0.50001 1.00000
  Al5 Al 0.25000 0.00002 0.50001 1.00000
  Al6 Al 0.75000 0.50001 0.00002 1.00000
  Al7 Al 0.75000 0.50001 0.49999 1.00000
  Al8 Al 0.75000 0.99998 0.49999 1.00000
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