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Tl2CuTe2

Alexandria ALEX

Alex-ID: agm005407898 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2CuTe2
Alex-ID
agm005407898
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.55
ų
Cell a
6.0088
Å
Cell b
6.0088
Å
Cell c
6.0088
Å
α angle
119.50
°
β angle
119.50
°
γ angle
90.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CuTe2
Tl
2.00 · 40.0%
Cu
1.00 · 20.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5377
eV/atom
Formation energy
0.3366
eV/atom
Corrected total energy
-13.4927
eV
Raw total energy
-13.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

Tl2Te3 Tl(CuTe)2 Tl2Te

Computed at

2023-03-17 14:57:39.817650

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: agm005407898).

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 agm005407898
data_agm005407898
_cell_length_a     6.00876
_cell_length_b     6.00876
_cell_length_c     6.00876
_cell_angle_alpha  119.49911
_cell_angle_beta   119.49911
_cell_angle_gamma  90.86978
_cell_volume       154.54715
_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 0.32422 0.32422 0.00000 1.00000
  Tl2 Tl 0.67578 0.67578 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.25000 0.75000 0.50000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
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