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Tl2ZnTe2

Alexandria ALEX

Alex-ID: agm002951840 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2ZnTe2
Alex-ID
agm002951840
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.64
ų
Cell a
5.6333
Å
Cell b
5.6333
Å
Cell c
7.4195
Å
α angle
67.69
°
β angle
67.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2ZnTe2
Tl
2.00 · 40.0%
Te
2.00 · 40.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4194
eV/atom
Formation energy
0.0546
eV/atom
Corrected total energy
-12.0213
eV
Raw total energy
-12.0213
eV

Electronic Structure

Indirect band gap
0.1145
eV
Direct band gap
0.1659
eV
DOS at Fermi level
0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

ZnTe Tl2Te

Computed at

2017-11-12 00:50:27

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: agm002951840).

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 agm002951840
data_agm002951840
_cell_length_a     5.63325
_cell_length_b     5.63325
_cell_length_c     7.41951
_cell_angle_alpha  67.68961
_cell_angle_beta   67.68961
_cell_angle_gamma  90.00000
_cell_volume       198.63870
_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 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.38729 0.38729 0.22542 1.00000
  Te2 Te 0.61271 0.61271 0.77458 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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