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Ti2Al7V2

Alexandria ALEX

Alex-ID: agm003317656 · Space group: Cmmm (#65)

Basic Information

Formula
Ti2Al7V2
Alex-ID
agm003317656
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
198.15
ų
Cell a
5.3755
Å
Cell b
7.6934
Å
Cell c
5.3755
Å
α angle
90.00
°
β angle
116.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Al7V2
Ti
2.00 · 18.2%
Al
7.00 · 63.6%
V
2.00 · 18.2%

Energy & Stability

Energy above hull
0.6130
eV/atom
Formation energy
0.2521
eV/atom
Corrected total energy
-57.4729
eV
Raw total energy
-57.4729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9231
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B2C7_245_spg65

Decomposition

TiAl2 AlV Al3V

Computed at

2022-01-24 01:03:35.725176

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: agm003317656).

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 agm003317656
data_agm003317656
_cell_length_a     5.37548
_cell_length_b     7.69338
_cell_length_c     5.37548
_cell_angle_alpha  89.99919
_cell_angle_beta   116.95538
_cell_angle_gamma  90.00083
_cell_volume       198.15482
_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 0.67653 0.00000 0.32347 1.00000
  Ti2 Ti 0.32347 1.00000 0.67653 1.00000
  Al1 Al 0.00000 0.30858 0.50000 1.00000
  Al2 Al 0.50000 0.69142 0.00000 1.00000
  Al3 Al 1.00000 0.69142 0.50000 1.00000
  Al4 Al 0.50000 0.30858 1.00000 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  Al6 Al 0.50001 0.72901 0.49999 1.00000
  Al7 Al 0.49999 0.27099 0.50001 1.00000
  V1 V 0.83664 0.50000 0.83664 1.00000
  V2 V 0.16336 0.50000 0.16336 1.00000
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