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Li(TaTe2)4

Alexandria ALEX

Alex-ID: agm006087779 · Space group: R-3m (#166)

Basic Information

Formula
Li(TaTe2)4
Alex-ID
agm006087779
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
364.80
ų
Cell a
7.3904
Å
Cell b
7.3904
Å
Cell c
8.8142
Å
α angle
90.00
°
β angle
114.79
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(TaTe2)4
Li
1.00 · 7.7%
Ta
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.3583
eV/atom
Corrected total energy
-79.1161
eV
Raw total energy
-79.1161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_114_spg166

Decomposition

Ta2Te3 Li2Te TaTe2

Computed at

2023-08-30 13:34:18.106392

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: agm006087779).

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 agm006087779
data_agm006087779
_cell_length_a     7.39035
_cell_length_b     7.39035
_cell_length_c     8.81418
_cell_angle_alpha  89.99944
_cell_angle_beta   114.78663
_cell_angle_gamma  120.00009
_cell_volume       364.80371
_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
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 1.00000 0.50000 0.00000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  Ta4 Ta 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.49176 0.74587 0.23763 1.00000
  Te2 Te 0.50824 0.25412 0.76237 1.00000
  Te3 Te 0.49162 0.24581 0.23783 1.00000
  Te4 Te 0.00798 0.25379 0.76217 1.00000
  Te5 Te 0.50838 0.75420 0.76218 1.00000
  Te6 Te 0.00798 0.75419 0.76217 1.00000
  Te7 Te 0.99202 0.24581 0.23782 1.00000
  Te8 Te 0.99202 0.74621 0.23783 1.00000
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