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Ta(TiNb3)2

Alexandria ALEX

Alex-ID: agm017126558 · Space group: C2/m (#12)

Basic Information

Formula
Ta(TiNb3)2
Alex-ID
agm017126558
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.57
ų
Cell a
7.2159
Å
Cell b
7.2159
Å
Cell c
5.4394
Å
α angle
69.47
°
β angle
69.47
°
γ angle
37.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(TiNb3)2
Ta
1.00 · 11.1%
Ti
2.00 · 22.2%
Nb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.0039
eV/atom
Corrected total energy
-88.0963
eV
Raw total energy
-88.0963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_664_spg12

Decomposition

TaNb5 TaNb10 Ti

Computed at

2024-10-22 02:58:07.917503

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: agm017126558).

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 agm017126558
data_agm017126558
_cell_length_a     7.21593
_cell_length_b     7.21593
_cell_length_c     5.43936
_cell_angle_alpha  69.46749
_cell_angle_beta   69.46749
_cell_angle_gamma  37.89890
_cell_volume       161.57231
_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 0.50000 1.00000
  Ti1 Ti 0.88692 0.88692 0.06885 1.00000
  Ti2 Ti 0.11308 0.11308 0.93115 1.00000
  Nb1 Nb 0.77322 0.77322 0.62940 1.00000
  Nb2 Nb 0.22678 0.22678 0.37060 1.00000
  Nb3 Nb 0.33649 0.33649 0.82978 1.00000
  Nb4 Nb 0.44693 0.44693 0.27701 1.00000
  Nb5 Nb 0.55307 0.55307 0.72299 1.00000
  Nb6 Nb 0.66351 0.66351 0.17022 1.00000
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