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Tl3(ZnTe2)2

Alexandria ALEX

Alex-ID: agm005662865 · Space group: C2/m (#12)

Basic Information

Formula
Tl3(ZnTe2)2
Alex-ID
agm005662865
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.90
ų
Cell a
4.3262
Å
Cell b
8.3262
Å
Cell c
8.9596
Å
α angle
110.12
°
β angle
103.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(ZnTe2)2
Tl
3.00 · 33.3%
Zn
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.3082
eV/atom
Corrected total energy
-24.9961
eV
Raw total energy
-24.9961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1207_spg12

Decomposition

Tl2Te3 ZnTe Tl2Te

Computed at

2023-06-30 22:23:04.553475

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: agm005662865).

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 agm005662865
data_agm005662865
_cell_length_a     4.32624
_cell_length_b     8.32624
_cell_length_c     8.95956
_cell_angle_alpha  110.12187
_cell_angle_beta   103.93511
_cell_angle_gamma  90.00228
_cell_volume       292.89859
_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 0.12225 0.53779 0.24451 1.00000
  Tl2 Tl 0.87775 0.46221 0.75549 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.67636 0.98056 0.35209 1.00000
  Zn2 Zn 0.32364 0.01944 0.64791 1.00000
  Te1 Te 0.52568 0.73581 0.05195 1.00000
  Te2 Te 0.21199 0.19040 0.42369 1.00000
  Te3 Te 0.47432 0.26419 0.94805 1.00000
  Te4 Te 0.78801 0.80960 0.57631 1.00000
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