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Tl2Te3

Alexandria ALEX

Alex-ID: agm003287635 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Tl2Te3
Alex-ID
agm003287635
Elements
2
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
764.86
ų
Cell a
9.9786
Å
Cell b
9.9786
Å
Cell c
9.9786
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Te3
Tl
8.00 · 40.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.0878
eV/atom
Corrected total energy
-58.3861
eV
Raw total energy
-58.3861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_119_spg220

Decomposition

Tl2Te3

Computed at

2022-01-15 17:31:32.859431

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: agm003287635).

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 agm003287635
data_agm003287635
_cell_length_a     9.97857
_cell_length_b     9.97857
_cell_length_c     9.97857
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       764.86290
_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 0.93347 0.43347 0.43347 1.00000
  Tl2 Tl 0.00000 0.00000 0.06653 1.00000
  Tl3 Tl 0.56653 0.50000 1.00000 1.00000
  Tl4 Tl 0.50000 0.06653 0.50000 1.00000
  Tl5 Tl 0.43347 0.93347 0.93347 1.00000
  Tl6 Tl 0.00000 0.00000 0.56653 1.00000
  Tl7 Tl 0.50000 0.56653 0.50000 1.00000
  Tl8 Tl 0.06653 0.50000 1.00000 1.00000
  Te1 Te 0.49498 0.25000 0.24498 1.00000
  Te2 Te 0.00502 0.75000 0.25502 1.00000
  Te3 Te 0.75000 0.24498 0.99498 1.00000
  Te4 Te 0.25000 0.25502 0.50502 1.00000
  Te5 Te 0.74498 0.99498 0.25000 1.00000
  Te6 Te 0.75502 0.50502 0.75000 1.00000
  Te7 Te 0.25000 0.49498 0.74498 1.00000
  Te8 Te 0.75000 0.00502 0.75502 1.00000
  Te9 Te 0.24498 0.75000 0.49498 1.00000
  Te10 Te 0.25502 0.25000 0.00502 1.00000
  Te11 Te 0.99498 0.74498 0.75000 1.00000
  Te12 Te 0.50502 0.75502 0.25000 1.00000
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