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Tl2CuTeSe4

Alexandria ALEX

Alex-ID: agm004765720 · Space group: Fddd (#70)

Basic Information

Formula
Tl2CuTeSe4
Alex-ID
agm004765720
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
469.71
ų
Cell a
5.8188
Å
Cell b
7.8709
Å
Cell c
11.4146
Å
α angle
84.59
°
β angle
75.23
°
γ angle
68.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CuTeSe4
Tl
4.00 · 25.0%
Cu
2.00 · 12.5%
Te
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.0978
eV/atom
Corrected total energy
-53.5585
eV
Raw total energy
-53.5585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

TeSe2 TlCu2Se3 Tl2TeSe3 Tl(CuSe)2

Computed at

2022-07-14 08:43:02.464265

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: agm004765720).

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 agm004765720
data_agm004765720
_cell_length_a     5.81876
_cell_length_b     7.87094
_cell_length_c     11.41457
_cell_angle_alpha  84.59393
_cell_angle_beta   75.23335
_cell_angle_gamma  68.30685
_cell_volume       469.70885
_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 0.18702 0.00000 0.62596 1.00000
  Tl2 Tl 0.81298 0.00000 0.37404 1.00000
  Tl3 Tl 0.56298 0.50000 0.87404 1.00000
  Tl4 Tl 0.93702 0.50000 0.12596 1.00000
  Cu1 Cu 0.25000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.50000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.29836 0.79149 0.14405 1.00000
  Se2 Se 0.23391 0.20851 0.85595 1.00000
  Se3 Se 0.91015 0.79149 0.85595 1.00000
  Se4 Se 0.55759 0.20851 0.14405 1.00000
  Se5 Se 0.45164 0.70851 0.35595 1.00000
  Se6 Se 0.51609 0.29149 0.64405 1.00000
  Se7 Se 0.83985 0.70851 0.64405 1.00000
  Se8 Se 0.19241 0.29149 0.35595 1.00000
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