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Ta5TiNb2

Alexandria ALEX

Alex-ID: agm005833247 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta5TiNb2
Alex-ID
agm005833247
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.32
ų
Cell a
5.7365
Å
Cell b
5.7365
Å
Cell c
5.7366
Å
α angle
109.43
°
β angle
109.43
°
γ angle
109.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5TiNb2
Ta
5.00 · 62.5%
Ti
1.00 · 12.5%
Nb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-87.1608
eV
Raw total energy
-87.1608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5414
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_649_spg139

Decomposition

Ta2Nb Ta Ti

Computed at

2023-09-05 14:06:34

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: agm005833247).

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 agm005833247
data_agm005833247
_cell_length_a     5.73653
_cell_length_b     5.73653
_cell_length_c     5.73656
_cell_angle_alpha  109.43115
_cell_angle_beta   109.43111
_cell_angle_gamma  109.55127
_cell_volume       145.32089
_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 0.27787 0.27790 0.50006 1.00000
  Ta2 Ta 0.27790 0.77782 0.00001 1.00000
  Ta3 Ta 0.77783 0.27787 0.99999 1.00000
  Ta4 Ta 0.77781 0.77785 0.49994 1.00000
  Ta5 Ta 0.27765 0.27769 0.00000 1.00000
  Ti1 Ti 0.77819 0.77811 1.00000 1.00000
  Nb1 Nb 0.27785 0.77784 0.49997 1.00000
  Nb2 Nb 0.77790 0.27790 0.50003 1.00000
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