Navigation

HEAS Data Platform · Materials Science Database

Ti6Nb5V

Alexandria ALEX

Alex-ID: agm061817776 · Space group: Cmmm (#65)

Basic Information

Formula
Ti6Nb5V
Alex-ID
agm061817776
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.76
ų
Cell a
7.3254
Å
Cell b
7.3254
Å
Cell c
6.5028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Nb5V
Ti
6.00 · 50.0%
Nb
5.00 · 41.7%
V
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
0.0750
eV/atom
Corrected total energy
-105.9374
eV
Raw total energy
-105.9373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
22.8927
Total magnetisation
1.5137
μB

Additional Information

Prototype ID

AB5C6_124_spg10

Decomposition

NbV2 Ti TiNb7

Computed at

2024-10-15 09:06:26.854238

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: agm061817776).

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 agm061817776
data_agm061817776
_cell_length_a     7.32538
_cell_length_b     7.32538
_cell_length_c     6.50278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.86807
_cell_volume       205.75559
_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 0.83958 0.16042 0.25531 1.00000
  Ti2 Ti 0.83958 0.16042 0.74469 1.00000
  Ti3 Ti 0.50000 0.50000 0.74736 1.00000
  Ti4 Ti 0.50000 0.50000 0.25264 1.00000
  Ti5 Ti 0.16042 0.83958 0.25531 1.00000
  Ti6 Ti 0.16042 0.83958 0.74469 1.00000
  Nb1 Nb 0.67053 0.32947 0.00000 1.00000
  Nb2 Nb 0.33569 0.66431 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.66431 0.33569 0.50000 1.00000
  Nb5 Nb 0.32947 0.67053 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
Get direct link