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Tl5Te3

Alexandria ALEX

Alex-ID: agm005534879 · Space group: I4/mcm (#140)

Basic Information

Formula
Tl5Te3
Alex-ID
agm005534879
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
554.84
ų
Cell a
6.5728
Å
Cell b
9.7578
Å
Cell c
9.7578
Å
α angle
83.49
°
β angle
70.32
°
γ angle
70.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Te3
Tl
10.00 · 62.5%
Te
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.2685
eV/atom
Corrected total energy
-46.8088
eV
Raw total energy
-46.8088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1328
eV
DOS at Fermi level
5.8227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

Tl2Te3 Tl2Te

Computed at

2023-05-28 02:03:11.906450

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: agm005534879).

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 agm005534879
data_agm005534879
_cell_length_a     6.57280
_cell_length_b     9.75781
_cell_length_c     9.75781
_cell_angle_alpha  83.48678
_cell_angle_beta   70.31815
_cell_angle_gamma  70.31813
_cell_volume       554.83916
_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 0.25000 0.50000 0.50000 1.00000
  Tl2 Tl 0.75000 0.50000 0.50000 1.00000
  Tl3 Tl 0.91428 0.86531 0.30612 1.00000
  Tl4 Tl 0.08572 0.13469 0.69388 1.00000
  Tl5 Tl 0.41428 0.30612 0.86531 1.00000
  Tl6 Tl 0.58572 0.69388 0.13469 1.00000
  Tl7 Tl 0.72041 0.86531 0.69388 1.00000
  Tl8 Tl 0.27959 0.13469 0.30612 1.00000
  Tl9 Tl 0.77959 0.30612 0.13469 1.00000
  Tl10 Tl 0.22041 0.69388 0.86531 1.00000
  Te1 Te 0.25000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.00000 0.00000 1.00000
  Te3 Te 0.84358 0.50000 0.81284 1.00000
  Te4 Te 0.15642 0.50000 0.18716 1.00000
  Te5 Te 0.34358 0.81284 0.50000 1.00000
  Te6 Te 0.65642 0.18716 0.50000 1.00000
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