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Tl3In5Te

Alexandria ALEX

Alex-ID: agm072372852 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tl3In5Te
Alex-ID
agm072372852
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
286.80
ų
Cell a
6.9513
Å
Cell b
6.9748
Å
Cell c
7.1588
Å
α angle
77.71
°
β angle
98.43
°
γ angle
122.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In5Te
Tl
3.00 · 33.3%
In
5.00 · 55.6%
Te
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
0.0409
eV/atom
Corrected total energy
-23.7205
eV
Raw total energy
-23.7205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0628
eV
DOS at Fermi level
3.8719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1253_spg2

Decomposition

Tl6In In Tl2Te

Computed at

2024-09-24 13:45:33.056638

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: agm072372852).

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 agm072372852
data_agm072372852
_cell_length_a     6.95127
_cell_length_b     6.97479
_cell_length_c     7.15879
_cell_angle_alpha  77.70698
_cell_angle_beta   98.43259
_cell_angle_gamma  122.17849
_cell_volume       286.80198
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.31187 0.52292 0.87604 1.00000
  In3 In 0.68813 0.47708 0.12396 1.00000
  In4 In 0.69357 0.19507 0.86848 1.00000
  In5 In 0.30643 0.80493 0.13152 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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