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Ta(TiNb3)2

Alexandria ALEX

Alex-ID: agm005597348 · Space group: C2/m (#12)

Basic Information

Formula
Ta(TiNb3)2
Alex-ID
agm005597348
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.98
ų
Cell a
5.1233
Å
Cell b
6.7543
Å
Cell c
7.7218
Å
α angle
137.61
°
β angle
70.46
°
γ angle
112.36
°

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
0.1982
eV/atom
Formation energy
0.1741
eV/atom
Corrected total energy
-86.4941
eV
Raw total energy
-86.4941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2173_spg2

Decomposition

TaNb5 TaNb10 Ti

Computed at

2023-07-09 19:11:36.709013

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: agm005597348).

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 agm005597348
data_agm005597348
_cell_length_a     5.12333
_cell_length_b     6.75427
_cell_length_c     7.72175
_cell_angle_alpha  137.60932
_cell_angle_beta   70.45818
_cell_angle_gamma  112.36331
_cell_volume       165.98250
_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 0.00000 1.00000
  Ti1 Ti 0.81644 0.46319 0.83272 1.00000
  Ti2 Ti 0.18356 0.53681 0.16728 1.00000
  Nb1 Nb 0.76003 0.88230 0.36141 1.00000
  Nb2 Nb 0.23997 0.11770 0.63859 1.00000
  Nb3 Nb 0.25499 0.49992 0.49941 1.00000
  Nb4 Nb 0.60866 0.15977 0.94127 1.00000
  Nb5 Nb 0.39134 0.84023 0.05873 1.00000
  Nb6 Nb 0.74501 0.50008 0.50059 1.00000
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