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Ta5Te

Alexandria ALEX

Alex-ID: agm005472580 · Space group: P-62m (#189)

Basic Information

Formula
Ta5Te
Alex-ID
agm005472580
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
114.29
ų
Cell a
5.1163
Å
Cell b
5.1163
Å
Cell c
5.0415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Te
Ta
5.00 · 83.3%
Te
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3886
eV/atom
Formation energy
0.2811
eV/atom
Corrected total energy
-60.7181
eV
Raw total energy
-60.7181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

Ta2Te Ta

Computed at

2023-03-22 01:08:28.289494

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: agm005472580).

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 agm005472580
data_agm005472580
_cell_length_a     5.11632
_cell_length_b     5.11632
_cell_length_c     5.04145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       114.28808
_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 0.65747 0.00000 0.00000 1.00000
  Ta2 Ta 0.34253 0.34253 0.00000 1.00000
  Ta3 Ta 0.00000 0.65747 0.00000 1.00000
  Ta4 Ta 0.66667 0.33333 0.50000 1.00000
  Ta5 Ta 0.33333 0.66667 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
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