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Ti6NbV5

Alexandria ALEX

Alex-ID: agm014334520 · Space group: Immm (#71)

Basic Information

Formula
Ti6NbV5
Alex-ID
agm014334520
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.82
ų
Cell a
6.7967
Å
Cell b
6.7967
Å
Cell c
6.7967
Å
α angle
140.49
°
β angle
98.71
°
γ angle
94.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6NbV5
Ti
6.00 · 50.0%
Nb
1.00 · 8.3%
V
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
0.1010
eV/atom
Corrected total energy
-101.8201
eV
Raw total energy
-101.8201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
20.5274
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB5C6_85_spg71

Decomposition

NbV2 Ti V

Computed at

2024-10-15 09:43:03.946227

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: agm014334520).

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 agm014334520
data_agm014334520
_cell_length_a     6.79668
_cell_length_b     6.79668
_cell_length_c     6.79668
_cell_angle_alpha  140.49274
_cell_angle_beta   98.70504
_cell_angle_gamma  94.42237
_cell_volume       187.82185
_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 0.42259 0.17034 0.25225 1.00000
  Ti2 Ti 0.91809 0.17034 0.74775 1.00000
  Ti3 Ti 0.26922 0.50000 0.76922 1.00000
  Ti4 Ti 0.73078 0.50000 0.23078 1.00000
  Ti5 Ti 0.08191 0.82966 0.25225 1.00000
  Ti6 Ti 0.57741 0.82966 0.74775 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  V1 V 0.30273 0.30273 0.00000 1.00000
  V2 V 0.14374 0.64374 0.50000 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  V4 V 0.85626 0.35626 0.50000 1.00000
  V5 V 0.69727 0.69727 0.00000 1.00000
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