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Ti4Nb3V4

Alexandria ALEX

Alex-ID: agm009455261 · Space group: C2/m (#12)

Basic Information

Formula
Ti4Nb3V4
Alex-ID
agm009455261
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.99
ų
Cell a
14.4736
Å
Cell b
14.4736
Å
Cell c
2.8044
Å
α angle
86.96
°
β angle
86.96
°
γ angle
17.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Nb3V4
Ti
4.00 · 36.4%
Nb
3.00 · 27.3%
V
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
0.0659
eV/atom
Corrected total energy
-97.5383
eV
Raw total energy
-97.5383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0889
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A3B4C4_414_spg2

Decomposition

NbV2 Ti TiNb7

Computed at

2024-10-22 04:23:14.523029

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: agm009455261).

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 agm009455261
data_agm009455261
_cell_length_a     14.47357
_cell_length_b     14.47357
_cell_length_c     2.80437
_cell_angle_alpha  86.96176
_cell_angle_beta   86.96176
_cell_angle_gamma  17.55996
_cell_volume       176.98695
_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 0.45108 0.45108 0.39237 1.00000
  Ti2 Ti 0.54892 0.54892 0.60763 1.00000
  Ti3 Ti 0.18629 0.18629 0.49597 1.00000
  Ti4 Ti 0.81371 0.81371 0.50403 1.00000
  Nb1 Nb 0.36124 0.36124 0.08547 1.00000
  Nb2 Nb 0.63876 0.63876 0.91453 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  V1 V 0.90794 0.90794 0.80160 1.00000
  V2 V 0.73093 0.73093 0.13264 1.00000
  V3 V 0.26907 0.26907 0.86736 1.00000
  V4 V 0.09206 0.09206 0.19840 1.00000
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