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TaTi2V5

Alexandria ALEX

Alex-ID: agm045777214 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TaTi2V5
Alex-ID
agm045777214
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.22
ų
Cell a
6.9867
Å
Cell b
6.9867
Å
Cell c
6.9867
Å
α angle
143.45
°
β angle
143.45
°
γ angle
52.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi2V5
Ta
1.00 · 12.5%
Ti
2.00 · 25.0%
V
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
0.0760
eV/atom
Corrected total energy
-72.6276
eV
Raw total energy
-72.6276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
16.5401
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

V Ti TaV2

Computed at

2024-10-22 20:30:27.237765

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: agm045777214).

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 agm045777214
data_agm045777214
_cell_length_a     6.98667
_cell_length_b     6.98667
_cell_length_c     6.98667
_cell_angle_alpha  143.45128
_cell_angle_beta   143.45128
_cell_angle_gamma  52.64862
_cell_volume       120.22257
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.74741 0.74741 0.00000 1.00000
  Ti2 Ti 0.25259 0.25259 0.00000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.88141 0.38141 0.50000 1.00000
  V3 V 0.38141 0.88141 0.50000 1.00000
  V4 V 0.11859 0.61859 0.50000 1.00000
  V5 V 0.61859 0.11859 0.50000 1.00000
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