Navigation

HEAS Data Platform · Materials Science Database

Ta3Te2

Alexandria ALEX

Alex-ID: agm005507613 · Space group: Fdd2 (#43)

Basic Information

Formula
Ta3Te2
Alex-ID
agm005507613
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
214.53
ų
Cell a
8.9240
Å
Cell b
7.1632
Å
Cell c
6.5575
Å
α angle
81.01
°
β angle
52.45
°
γ angle
46.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Te2
Ta
6.00 · 60.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5139
eV/atom
Formation energy
0.2626
eV/atom
Corrected total energy
-81.0564
eV
Raw total energy
-81.0564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.2526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_926_spg43

Decomposition

Ta2Te Ta2Te3

Computed at

2023-03-20 13:18:20.550360

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: agm005507613).

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 agm005507613
data_agm005507613
_cell_length_a     8.92404
_cell_length_b     7.16319
_cell_length_c     6.55746
_cell_angle_alpha  81.01426
_cell_angle_beta   52.45107
_cell_angle_gamma  46.53467
_cell_volume       214.53151
_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 0.30661 0.47395 0.77087 1.00000
  Ta2 Ta 0.44857 0.77087 0.47395 1.00000
  Ta3 Ta 0.77605 0.94339 0.80143 1.00000
  Ta4 Ta 0.47913 0.80143 0.94339 1.00000
  Ta5 Ta 0.97823 0.02177 0.02177 1.00000
  Ta6 Ta 0.22823 0.27177 0.27177 1.00000
  Te1 Te 0.41280 0.48449 0.24892 1.00000
  Te2 Te 0.85379 0.24892 0.48449 1.00000
  Te3 Te 0.76551 0.83720 0.39621 1.00000
  Te4 Te 0.00108 0.39621 0.83720 1.00000
Get direct link