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Ta4InTe8

Alexandria ALEX

Alex-ID: agm017454031 · Space group: R3m (#160)

Basic Information

Formula
Ta4InTe8
Alex-ID
agm017454031
Elements
3
Sites
13
Space group
R3m (#160)
Crystal system
trigonal
Volume
366.80
ų
Cell a
7.9696
Å
Cell b
7.9696
Å
Cell c
8.1034
Å
α angle
60.52
°
β angle
60.52
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4InTe8
Ta
4.00 · 30.8%
In
1.00 · 7.7%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.3192
eV/atom
Corrected total energy
-79.4627
eV
Raw total energy
-79.4627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1147
eV
DOS at Fermi level
5.4437
Total magnetisation
0.4922
μB

Additional Information

Prototype ID

AB4C8_328_spg119

Decomposition

Ta2Te3 InTe TaTe2

Computed at

2024-09-04 12:15:09.686229

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: agm017454031).

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 agm017454031
data_agm017454031
_cell_length_a     7.96957
_cell_length_b     7.96957
_cell_length_c     8.10336
_cell_angle_alpha  60.51765
_cell_angle_beta   60.51765
_cell_angle_gamma  60.01692
_cell_volume       366.80080
_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 0.59351 0.59351 0.60388 1.00000
  Ta2 Ta 0.21154 0.59358 0.60380 1.00000
  Ta3 Ta 0.59358 0.21154 0.60380 1.00000
  Ta4 Ta 0.60532 0.60532 0.18603 1.00000
  In1 In 0.99639 0.99639 0.01331 1.00000
  Te1 Te 0.42343 0.86195 0.85472 1.00000
  Te2 Te 0.86195 0.42343 0.85472 1.00000
  Te3 Te 0.85759 0.85759 0.43001 1.00000
  Te4 Te 0.36843 0.36843 0.35780 1.00000
  Te5 Te 0.90759 0.36904 0.35714 1.00000
  Te6 Te 0.36904 0.90759 0.35714 1.00000
  Te7 Te 0.36108 0.36108 0.91892 1.00000
  Te8 Te 0.86224 0.86224 0.85453 1.00000
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