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Ti2Al4V5

Alexandria ALEX

Alex-ID: agm005657272 · Space group: P2/m (#10)

Basic Information

Formula
Ti2Al4V5
Alex-ID
agm005657272
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
162.10
ų
Cell a
2.6306
Å
Cell b
6.7672
Å
Cell c
9.1266
Å
α angle
93.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Al4V5
Ti
2.00 · 18.2%
Al
4.00 · 36.4%
V
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.1484
eV/atom
Corrected total energy
-77.9975
eV
Raw total energy
-77.9975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9054
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

TiAl2 AlV3 TiAl

Computed at

2023-06-21 09:47:49.002488

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: agm005657272).

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 agm005657272
data_agm005657272
_cell_length_a     2.63058
_cell_length_b     6.76721
_cell_length_c     9.12662
_cell_angle_alpha  93.87045
_cell_angle_beta   89.99993
_cell_angle_gamma  90.00000
_cell_volume       162.09892
_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 0.00000 0.05769 0.64178 1.00000
  Ti2 Ti 1.00000 0.94231 0.35822 1.00000
  Al1 Al 0.50000 0.69445 0.55373 1.00000
  Al2 Al 0.50000 0.15734 0.90573 1.00000
  Al3 Al 0.50000 0.30555 0.44627 1.00000
  Al4 Al 0.50000 0.84266 0.09427 1.00000
  V1 V 0.00000 0.57327 0.27562 1.00000
  V2 V 0.00000 0.21961 0.17653 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 1.00000 0.78039 0.82347 1.00000
  V5 V 1.00000 0.42673 0.72438 1.00000
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