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Ta5(TiV)4

Alexandria ALEX

Alex-ID: agm031822064 · Space group: C2/m (#12)

Basic Information

Formula
Ta5(TiV)4
Alex-ID
agm031822064
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.05
ų
Cell a
6.9903
Å
Cell b
6.9903
Å
Cell c
8.3240
Å
α angle
60.66
°
β angle
60.66
°
γ angle
37.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5(TiV)4
Ta
5.00 · 38.5%
Ti
4.00 · 30.8%
V
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
0.0805
eV/atom
Corrected total energy
-126.2706
eV
Raw total energy
-126.2706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8895
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A4B4C5_23_spg12

Decomposition

Ta Ti TaV2

Computed at

2024-10-22 21:29:25.409694

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: agm031822064).

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 agm031822064
data_agm031822064
_cell_length_a     6.99026
_cell_length_b     6.99026
_cell_length_c     8.32397
_cell_angle_alpha  60.65740
_cell_angle_beta   60.65740
_cell_angle_gamma  37.97605
_cell_volume       214.04981
_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 0.69627 0.69627 0.75757 1.00000
  Ta2 Ta 0.30373 0.30373 0.24243 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ta4 Ta 0.54400 0.54400 0.15510 1.00000
  Ta5 Ta 0.45600 0.45600 0.84490 1.00000
  Ti1 Ti 0.92213 0.92213 0.70094 1.00000
  Ti2 Ti 0.62540 0.62540 0.45388 1.00000
  Ti3 Ti 0.07787 0.07787 0.29906 1.00000
  Ti4 Ti 0.37460 0.37460 0.54612 1.00000
  V1 V 0.76927 0.76927 0.07538 1.00000
  V2 V 0.23073 0.23073 0.92462 1.00000
  V3 V 0.84635 0.84635 0.38321 1.00000
  V4 V 0.15365 0.15365 0.61679 1.00000
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