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Ta5(TiV)2

Alexandria ALEX

Alex-ID: agm011754321 · Space group: P-1 (#2)

Basic Information

Formula
Ta5(TiV)2
Alex-ID
agm011754321
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.25
ų
Cell a
2.8091
Å
Cell b
7.0804
Å
Cell c
7.9340
Å
α angle
101.38
°
β angle
90.21
°
γ angle
97.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5(TiV)2
Ta
5.00 · 55.6%
Ti
2.00 · 22.2%
V
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
0.0692
eV/atom
Corrected total energy
-92.6678
eV
Raw total energy
-92.6678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6316
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B2C5_367_spg12

Decomposition

Ta Ti TaV2

Computed at

2024-10-22 20:39:19.278030

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: agm011754321).

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 agm011754321
data_agm011754321
_cell_length_a     2.80910
_cell_length_b     7.08045
_cell_length_c     7.93400
_cell_angle_alpha  101.38395
_cell_angle_beta   90.20984
_cell_angle_gamma  97.64081
_cell_volume       153.25390
_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 0.09277 0.32028 0.54798 1.00000
  Ta2 Ta 0.90723 0.67972 0.45202 1.00000
  Ta3 Ta 0.24693 0.67165 0.11616 1.00000
  Ta4 Ta 0.75307 0.32835 0.88384 1.00000
  Ta5 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50216 0.67570 0.77226 1.00000
  Ti2 Ti 0.49784 0.32430 0.22774 1.00000
  V1 V 0.67056 0.99674 0.34010 1.00000
  V2 V 0.32944 0.00326 0.65990 1.00000
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