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Ta2Ti6V

Alexandria ALEX

Alex-ID: agm016483017 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Ti6V
Alex-ID
agm016483017
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.23
ų
Cell a
7.0038
Å
Cell b
7.0038
Å
Cell c
5.3251
Å
α angle
70.85
°
β angle
70.85
°
γ angle
38.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ti6V
Ta
2.00 · 22.2%
Ti
6.00 · 66.7%
V
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
0.0823
eV/atom
Corrected total energy
-79.4531
eV
Raw total energy
-79.4531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6423
Total magnetisation
0.0113
μB

Additional Information

Prototype ID

AB2C6_63_spg12

Decomposition

Ta Ti TaV2

Computed at

2024-10-22 22:19:26.428405

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: agm016483017).

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 agm016483017
data_agm016483017
_cell_length_a     7.00385
_cell_length_b     7.00385
_cell_length_c     5.32512
_cell_angle_alpha  70.85057
_cell_angle_beta   70.85057
_cell_angle_gamma  38.73015
_cell_volume       153.23428
_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 0.10342 0.10342 0.48483 1.00000
  Ta2 Ta 0.89658 0.89658 0.51517 1.00000
  Ti1 Ti 0.32764 0.32764 0.33378 1.00000
  Ti2 Ti 0.67236 0.67236 0.66622 1.00000
  Ti3 Ti 0.79084 0.79084 0.07855 1.00000
  Ti4 Ti 0.44384 0.44384 0.77602 1.00000
  Ti5 Ti 0.55616 0.55616 0.22398 1.00000
  Ti6 Ti 0.20916 0.20916 0.92145 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
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