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Ta2Te

Alexandria ALEX

Alex-ID: agm005474804 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Ta2Te
Alex-ID
agm005474804
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
125.69
ų
Cell a
11.9052
Å
Cell b
11.9052
Å
Cell c
11.9052
Å
α angle
164.16
°
β angle
164.16
°
γ angle
22.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Te
Ta
4.00 · 66.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7665
eV/atom
Formation energy
0.5516
eV/atom
Corrected total energy
-50.3840
eV
Raw total energy
-50.3840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
4.4833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Ta2Te

Computed at

2023-03-22 01:14:17.751441

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: agm005474804).

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 agm005474804
data_agm005474804
_cell_length_a     11.90517
_cell_length_b     11.90517
_cell_length_c     11.90517
_cell_angle_alpha  164.15996
_cell_angle_beta   164.15996
_cell_angle_gamma  22.47372
_cell_volume       125.68970
_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 0.82804 0.32804 0.50000 1.00000
  Ta2 Ta 0.92196 0.92196 0.00000 1.00000
  Ta3 Ta 0.67196 0.17196 0.50000 1.00000
  Ta4 Ta 0.07804 0.07804 0.00000 1.00000
  Te1 Te 0.25000 0.75000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
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