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Ti12Al6V

Alexandria ALEX

Alex-ID: agm003687635 · Space group: R-3 (#148)

Basic Information

Formula
Ti12Al6V
Alex-ID
agm003687635
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
316.27
ų
Cell a
6.8133
Å
Cell b
6.8133
Å
Cell c
6.8133
Å
α angle
90.08
°
β angle
90.08
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti12Al6V
Ti
12.00 · 63.2%
Al
6.00 · 31.6%
V
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.1798
eV/atom
Corrected total energy
-129.7465
eV
Raw total energy
-129.7465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6973
Total magnetisation
1.6995
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

AlV7 Ti3Al TiAl

Computed at

2022-04-11 13:19:15.502353

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: agm003687635).

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 agm003687635
data_agm003687635
_cell_length_a     6.81325
_cell_length_b     6.81325
_cell_length_c     6.81325
_cell_angle_alpha  90.08094
_cell_angle_beta   90.08094
_cell_angle_gamma  90.08094
_cell_volume       316.27312
_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 0.79997 0.52146 0.44352 1.00000
  Ti2 Ti 0.44352 0.79997 0.52146 1.00000
  Ti3 Ti 0.52146 0.44352 0.79997 1.00000
  Ti4 Ti 0.20003 0.47854 0.55648 1.00000
  Ti5 Ti 0.55648 0.20003 0.47854 1.00000
  Ti6 Ti 0.47854 0.55648 0.20003 1.00000
  Ti7 Ti 0.05270 0.14980 0.37373 1.00000
  Ti8 Ti 0.85020 0.62627 0.94730 1.00000
  Ti9 Ti 0.62627 0.94730 0.85020 1.00000
  Ti10 Ti 0.94730 0.85020 0.62627 1.00000
  Ti11 Ti 0.14980 0.37373 0.05270 1.00000
  Ti12 Ti 0.37373 0.05270 0.14980 1.00000
  Al1 Al 0.73142 0.88346 0.25843 1.00000
  Al2 Al 0.74157 0.26858 0.11654 1.00000
  Al3 Al 0.11654 0.74157 0.26858 1.00000
  Al4 Al 0.26858 0.11654 0.74157 1.00000
  Al5 Al 0.25843 0.73142 0.88346 1.00000
  Al6 Al 0.88346 0.25843 0.73142 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
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