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Ti(Al3V2)2

Alexandria ALEX

Alex-ID: agm003663985 · Space group: I-42m (#121)

Basic Information

Formula
Ti(Al3V2)2
Alex-ID
agm003663985
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
199.90
ų
Cell a
6.5686
Å
Cell b
6.5686
Å
Cell c
6.5604
Å
α angle
120.04
°
β angle
120.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(Al3V2)2
Ti
1.00 · 9.1%
Al
6.00 · 54.5%
V
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5599
eV/atom
Formation energy
0.2507
eV/atom
Corrected total energy
-64.0846
eV
Raw total energy
-64.0846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
11.2448
Total magnetisation
0.6713
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

TiAl2 AlV

Computed at

2022-04-26 12:25:19.618118

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: agm003663985).

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 agm003663985
data_agm003663985
_cell_length_a     6.56856
_cell_length_b     6.56856
_cell_length_c     6.56041
_cell_angle_alpha  120.04106
_cell_angle_beta   120.04106
_cell_angle_gamma  90.00000
_cell_volume       199.90146
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.03415 0.40791 0.44206 1.00000
  Al2 Al 0.40791 0.03415 0.44206 1.00000
  Al3 Al 0.59209 0.59209 0.55794 1.00000
  Al4 Al 0.00000 0.50000 0.00000 1.00000
  Al5 Al 0.96585 0.96585 0.55794 1.00000
  Al6 Al 0.50000 0.00000 0.00000 1.00000
  V1 V 0.08776 0.78916 0.87692 1.00000
  V2 V 0.91224 0.91224 0.12308 1.00000
  V3 V 0.78916 0.08776 0.87692 1.00000
  V4 V 0.21084 0.21084 0.12308 1.00000
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