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Ti4Nb3V

Alexandria ALEX

Alex-ID: agm014178176 · Space group: P2_1 (#4)

Basic Information

Formula
Ti4Nb3V
Alex-ID
agm014178176
Elements
3
Sites
16
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
274.75
ų
Cell a
5.0987
Å
Cell b
5.6192
Å
Cell c
11.0658
Å
α angle
60.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Nb3V
Ti
8.00 · 50.0%
Nb
6.00 · 37.5%
V
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
0.0953
eV/atom
Corrected total energy
-140.2902
eV
Raw total energy
-140.2902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
25.6140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_188_spg26

Decomposition

NbV2 Ti TiNb7

Computed at

2024-10-15 15:33:53.281692

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: agm014178176).

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 agm014178176
data_agm014178176
_cell_length_a     5.09867
_cell_length_b     5.61923
_cell_length_c     11.06577
_cell_angle_alpha  60.06750
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.75205
_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 0.43899 0.50058 0.74966 1.00000
  Ti2 Ti 0.93859 0.25237 0.74785 1.00000
  Ti3 Ti 0.68110 0.36377 0.50709 1.00000
  Ti4 Ti 0.18110 0.63623 0.49291 1.00000
  Ti5 Ti 0.43859 0.74763 0.25215 1.00000
  Ti6 Ti 0.93899 0.49942 0.25034 1.00000
  Ti7 Ti 0.19569 0.62874 0.99585 1.00000
  Ti8 Ti 0.69569 0.37126 0.00415 1.00000
  Nb1 Nb 0.93744 0.75176 0.75315 1.00000
  Nb2 Nb 0.69775 0.87391 0.49500 1.00000
  Nb3 Nb 0.19775 0.12609 0.50500 1.00000
  Nb4 Nb 0.43744 0.24824 0.24685 1.00000
  Nb5 Nb 0.17805 0.12371 0.00421 1.00000
  Nb6 Nb 0.67805 0.87629 0.99579 1.00000
  V1 V 0.44772 0.99963 0.75229 1.00000
  V2 V 0.94772 0.00037 0.24771 1.00000
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