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Tl2Te

Alexandria ALEX

Alex-ID: agm005461998 · Space group: Fd-3m (#227)

Basic Information

Formula
Tl2Te
Alex-ID
agm005461998
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
197.34
ų
Cell a
6.5350
Å
Cell b
6.5350
Å
Cell c
6.5350
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Te
Tl
4.00 · 66.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3244
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-15.5902
eV
Raw total energy
-15.5902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8419
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Tl2Te

Computed at

2023-03-22 01:08:55.965617

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: agm005461998).

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 agm005461998
data_agm005461998
_cell_length_a     6.53502
_cell_length_b     6.53502
_cell_length_c     6.53502
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       197.34491
_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 0.62500 0.12500 0.12500 1.00000
  Tl2 Tl 0.12500 0.62500 0.12500 1.00000
  Tl3 Tl 0.12500 0.12500 0.62500 1.00000
  Tl4 Tl 0.12500 0.12500 0.12500 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.75000 0.75000 0.75000 1.00000
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