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Ti5V3

Alexandria ALEX

Alex-ID: agm064239477 · Space group: P4/mmm (#123)

Basic Information

Formula
Ti5V3
Alex-ID
agm064239477
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
129.04
ų
Cell a
4.4903
Å
Cell b
4.4903
Å
Cell c
6.3999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5V3
Ti
5.00 · 62.5%
V
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
0.0826
eV/atom
Corrected total energy
-66.1697
eV
Raw total energy
-66.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9125
Total magnetisation
-0.1771
μB

Additional Information

Prototype ID

A3B5_353_spg10

Decomposition

V Ti

Computed at

2024-10-15 08:55:36.505533

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: agm064239477).

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 agm064239477
data_agm064239477
_cell_length_a     4.49030
_cell_length_b     4.49030
_cell_length_c     6.39995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.04056
_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 0.00000 0.24316 1.00000
  Ti2 Ti 0.50000 0.00000 0.75684 1.00000
  Ti3 Ti 0.00000 0.50000 0.24316 1.00000
  Ti4 Ti 0.00000 0.50000 0.75684 1.00000
  Ti5 Ti 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
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