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Tl3Cu2Te3

Alexandria ALEX

Alex-ID: agm005575729 · Space group: Cmcm (#63)

Basic Information

Formula
Tl3Cu2Te3
Alex-ID
agm005575729
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
466.58
ų
Cell a
4.5352
Å
Cell b
6.8597
Å
Cell c
15.8912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cu2Te3
Tl
6.00 · 37.5%
Cu
4.00 · 25.0%
Te
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.1383
eV/atom
Corrected total energy
-51.9005
eV
Raw total energy
-51.9005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_127_spg63

Decomposition

Tl(CuTe)2 Tl2Te

Computed at

2023-06-05 16:14:47.647564

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: agm005575729).

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 agm005575729
data_agm005575729
_cell_length_a     4.53516
_cell_length_b     6.85975
_cell_length_c     15.89123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.30292
_cell_volume       466.58498
_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 0.90127 0.80255 0.37787 1.00000
  Tl2 Tl 0.09873 0.19745 0.87787 1.00000
  Tl3 Tl 0.90127 0.80255 0.12213 1.00000
  Tl4 Tl 0.09873 0.19745 0.62213 1.00000
  Tl5 Tl 0.59077 0.18154 0.25000 1.00000
  Tl6 Tl 0.40923 0.81846 0.75000 1.00000
  Cu1 Cu 0.77684 0.55368 0.91638 1.00000
  Cu2 Cu 0.22316 0.44632 0.41638 1.00000
  Cu3 Cu 0.77684 0.55368 0.58362 1.00000
  Cu4 Cu 0.22316 0.44632 0.08362 1.00000
  Te1 Te 0.63335 0.26670 0.46005 1.00000
  Te2 Te 0.36665 0.73330 0.96005 1.00000
  Te3 Te 0.63335 0.26670 0.03995 1.00000
  Te4 Te 0.36665 0.73330 0.53995 1.00000
  Te5 Te 0.26894 0.53788 0.25000 1.00000
  Te6 Te 0.73106 0.46212 0.75000 1.00000
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