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Ta4Ti4V3

Alexandria ALEX

Alex-ID: agm009459331 · Space group: C2/m (#12)

Basic Information

Formula
Ta4Ti4V3
Alex-ID
agm009459331
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.71
ų
Cell a
14.4742
Å
Cell b
14.4742
Å
Cell c
2.8529
Å
α angle
86.55
°
β angle
86.55
°
γ angle
17.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Ti4V3
Ta
4.00 · 36.4%
Ti
4.00 · 36.4%
V
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
0.0797
eV/atom
Corrected total energy
-105.4690
eV
Raw total energy
-105.4689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
18.3104
Total magnetisation
2.0620
μB

Additional Information

Prototype ID

A3B4C4_15_spg47

Decomposition

Ta Ti TaV2

Computed at

2024-10-22 22:04:13.471272

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: agm009459331).

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 agm009459331
data_agm009459331
_cell_length_a     14.47423
_cell_length_b     14.47423
_cell_length_c     2.85289
_cell_angle_alpha  86.54880
_cell_angle_beta   86.54880
_cell_angle_gamma  17.83392
_cell_volume       182.70804
_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 0.91107 0.91107 0.75422 1.00000
  Ta2 Ta 0.72413 0.72413 0.16955 1.00000
  Ta3 Ta 0.27587 0.27587 0.83045 1.00000
  Ta4 Ta 0.08893 0.08893 0.24578 1.00000
  Ti1 Ti 0.45502 0.45502 0.31129 1.00000
  Ti2 Ti 0.54498 0.54498 0.68871 1.00000
  Ti3 Ti 0.17883 0.17883 0.60391 1.00000
  Ti4 Ti 0.82117 0.82117 0.39609 1.00000
  V1 V 0.36536 0.36536 0.05478 1.00000
  V2 V 0.63464 0.63464 0.94522 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
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