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Ta5Ti2Nb5

Alexandria ALEX

Alex-ID: agm005654301 · Space group: C2/m (#12)

Basic Information

Formula
Ta5Ti2Nb5
Alex-ID
agm005654301
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.39
ų
Cell a
4.6761
Å
Cell b
7.3967
Å
Cell c
7.3751
Å
α angle
101.53
°
β angle
71.52
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Ti2Nb5
Ta
5.00 · 41.7%
Ti
2.00 · 16.7%
Nb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-125.2233
eV
Raw total energy
-125.2233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
21.0627
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Ta2Nb Ti TaNb4

Computed at

2023-06-19 07:57:23.984166

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: agm005654301).

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 agm005654301
data_agm005654301
_cell_length_a     4.67612
_cell_length_b     7.39670
_cell_length_c     7.37511
_cell_angle_alpha  101.52998
_cell_angle_beta   71.51718
_cell_angle_gamma  71.57305
_cell_volume       216.38602
_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 0.50000 0.50000 1.00000
  Ta2 Ta 0.66339 0.75673 0.91649 1.00000
  Ta3 Ta 0.33278 0.99481 0.33964 1.00000
  Ta4 Ta 0.66722 0.00519 0.66036 1.00000
  Ta5 Ta 0.33661 0.24327 0.08351 1.00000
  Ti1 Ti 0.33828 0.49383 0.82962 1.00000
  Ti2 Ti 0.66172 0.50617 0.17038 1.00000
  Nb1 Nb 0.67125 0.24860 0.40889 1.00000
  Nb2 Nb 0.99434 0.25361 0.75771 1.00000
  Nb3 Nb 0.00566 0.74639 0.24229 1.00000
  Nb4 Nb 0.32875 0.75140 0.59111 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
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