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Tl5Te4

Alexandria ALEX

Alex-ID: agm005503953 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl5Te4
Alex-ID
agm005503953
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
313.56
ų
Cell a
7.8651
Å
Cell b
7.8651
Å
Cell c
7.8651
Å
α angle
98.08
°
β angle
98.08
°
γ angle
135.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Te4
Tl
5.00 · 55.6%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-0.0651
eV/atom
Corrected total energy
-24.9842
eV
Raw total energy
-24.9842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Tl2Te3 Tl2Te

Computed at

2023-03-19 15:51:43.088707

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: agm005503953).

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 agm005503953
data_agm005503953
_cell_length_a     7.86510
_cell_length_b     7.86510
_cell_length_c     7.86510
_cell_angle_alpha  98.08166
_cell_angle_beta   98.08166
_cell_angle_gamma  135.95809
_cell_volume       313.55570
_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 0.00000 1.00000
  Tl2 Tl 0.32145 0.67855 0.00000 1.00000
  Tl3 Tl 0.67855 0.32145 0.00000 1.00000
  Tl4 Tl 0.67855 0.67855 0.35710 1.00000
  Tl5 Tl 0.32145 0.32145 0.64290 1.00000
  Te1 Te 0.29086 0.00000 0.29086 1.00000
  Te2 Te 0.70914 0.00000 0.70914 1.00000
  Te3 Te 0.00000 0.70914 0.70914 1.00000
  Te4 Te 0.00000 0.29086 0.29086 1.00000
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