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TiNb6V5

Alexandria ALEX

Alex-ID: agm064378971 · Space group: Immm (#71)

Basic Information

Formula
TiNb6V5
Alex-ID
agm064378971
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.40
ų
Cell a
7.7193
Å
Cell b
7.7193
Å
Cell c
7.7193
Å
α angle
145.49
°
β angle
131.10
°
γ angle
61.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb6V5
Ti
1.00 · 8.3%
Nb
6.00 · 50.0%
V
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
0.0507
eV/atom
Corrected total energy
-113.2985
eV
Raw total energy
-113.2984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9215
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

NbV2 Ti TiNb7

Computed at

2024-10-22 23:40:58.428173

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: agm064378971).

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 agm064378971
data_agm064378971
_cell_length_a     7.71930
_cell_length_b     7.71930
_cell_length_c     7.71930
_cell_angle_alpha  145.49115
_cell_angle_beta   131.09984
_cell_angle_gamma  61.22235
_cell_volume       194.40406
_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 0.91660 0.16999 0.74661 1.00000
  Nb2 Nb 0.42338 0.16999 0.25339 1.00000
  Nb3 Nb 0.74275 0.50000 0.24275 1.00000
  Nb4 Nb 0.25725 0.50000 0.75725 1.00000
  Nb5 Nb 0.57662 0.83001 0.74661 1.00000
  Nb6 Nb 0.08340 0.83001 0.25339 1.00000
  V1 V 0.83487 0.33487 0.50000 1.00000
  V2 V 0.66733 0.66733 0.00000 1.00000
  V3 V 0.50000 0.00000 0.50000 1.00000
  V4 V 0.33267 0.33267 0.00000 1.00000
  V5 V 0.16513 0.66513 0.50000 1.00000
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