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Tl3Cu(TeSe3)2

Alexandria ALEX

Alex-ID: agm004635502 · Space group: C2/m (#12)

Basic Information

Formula
Tl3Cu(TeSe3)2
Alex-ID
agm004635502
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.50
ų
Cell a
7.1341
Å
Cell b
7.1341
Å
Cell c
7.8128
Å
α angle
98.72
°
β angle
98.72
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cu(TeSe3)2
Tl
3.00 · 25.0%
Cu
1.00 · 8.3%
Te
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.1502
eV/atom
Corrected total energy
-40.2877
eV
Raw total energy
-40.2877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1301
eV
DOS at Fermi level
1.8667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TeSe2 Tl2TeSe3 Tl(CuSe)2 TeSe

Computed at

2022-06-27 04:08:00.006045

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: agm004635502).

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 agm004635502
data_agm004635502
_cell_length_a     7.13411
_cell_length_b     7.13411
_cell_length_c     7.81276
_cell_angle_alpha  98.71517
_cell_angle_beta   98.71517
_cell_angle_gamma  119.91177
_cell_volume       328.50454
_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 0.17260 0.82740 0.50000 1.00000
  Tl2 Tl 0.82740 0.17260 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.33470 0.66530 0.00000 1.00000
  Te2 Te 0.66530 0.33470 0.00000 1.00000
  Se1 Se 0.93419 0.62063 0.79999 1.00000
  Se2 Se 0.75282 0.75282 0.19817 1.00000
  Se3 Se 0.06581 0.37937 0.20001 1.00000
  Se4 Se 0.62063 0.93419 0.79999 1.00000
  Se5 Se 0.24718 0.24718 0.80183 1.00000
  Se6 Se 0.37937 0.06581 0.20001 1.00000
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