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TiNb5V2

Alexandria ALEX

Alex-ID: agm044963576 · Space group: I4/mmm (#139)

Basic Information

Formula
TiNb5V2
Alex-ID
agm044963576
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.99
ų
Cell a
5.6111
Å
Cell b
5.6111
Å
Cell c
5.6111
Å
α angle
109.59
°
β angle
109.59
°
γ angle
109.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb5V2
Ti
1.00 · 12.5%
Nb
5.00 · 62.5%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
0.0575
eV/atom
Corrected total energy
-76.0209
eV
Raw total energy
-76.0209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3885
Total magnetisation
0.8217
μB

Additional Information

Prototype ID

AB2C5_500_spg107

Decomposition

NbV2 Ti TiNb7

Computed at

2024-10-22 23:10:28.702377

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: agm044963576).

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 agm044963576
data_agm044963576
_cell_length_a     5.61111
_cell_length_b     5.61111
_cell_length_c     5.61111
_cell_angle_alpha  109.59306
_cell_angle_beta   109.59306
_cell_angle_gamma  109.22782
_cell_volume       135.99330
_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 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.50000 0.50000 0.50000 1.00000
  Nb5 Nb 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
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