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Tl2Te

Alexandria ALEX

Alex-ID: agm003201752 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Te
Alex-ID
agm003201752
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.99
ų
Cell a
7.1277
Å
Cell b
7.1277
Å
Cell c
8.5168
Å
α angle
60.29
°
β angle
60.29
°
γ angle
35.59
°

Composition

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

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.2487
eV/atom
Corrected total energy
-17.2406
eV
Raw total energy
-17.2406
eV

Electronic Structure

Indirect band gap
0.1669
eV
Direct band gap
0.7829
eV
DOS at Fermi level
0.7750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_67_spg12

Decomposition

Tl2Te

Computed at

2021-12-03 05:53:16.000147

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: agm003201752).

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 agm003201752
data_agm003201752
_cell_length_a     7.12771
_cell_length_b     7.12771
_cell_length_c     8.51680
_cell_angle_alpha  60.28833
_cell_angle_beta   60.28833
_cell_angle_gamma  35.58631
_cell_volume       214.99202
_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
  Te1 Te 0.29173 0.29173 0.30035 1.00000
  Te2 Te 0.43049 0.43049 0.75521 1.00000
  Tl1 Tl 0.99510 0.99510 0.01577 1.00000
  Tl2 Tl 0.71119 0.71119 0.62194 1.00000
  Tl3 Tl 0.01103 0.01103 0.43361 1.00000
  Tl4 Tl 0.72712 0.72712 0.03979 1.00000
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