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Tl12Te5S2

Alexandria ALEX

Alex-ID: agm005642860 · Space group: C2/m (#12)

Basic Information

Formula
Tl12Te5S2
Alex-ID
agm005642860
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
726.63
ų
Cell a
8.2490
Å
Cell b
9.6905
Å
Cell c
10.2288
Å
α angle
77.39
°
β angle
113.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12Te5S2
Tl
12.00 · 63.2%
Te
5.00 · 26.3%
S
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.3160
eV/atom
Corrected total energy
-58.3627
eV
Raw total energy
-57.0358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
5.3774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Tl2S Tl2Te3 Tl2Te

Computed at

2023-06-26 11:01:40.605541

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: agm005642860).

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 agm005642860
data_agm005642860
_cell_length_a     8.24899
_cell_length_b     9.69051
_cell_length_c     10.22883
_cell_angle_alpha  77.38692
_cell_angle_beta   113.77978
_cell_angle_gamma  90.00000
_cell_volume       726.62775
_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 0.06467 0.15060 0.12934 1.00000
  Tl2 Tl 0.42613 0.90917 0.33566 1.00000
  Tl3 Tl 0.90953 0.90917 0.33566 1.00000
  Tl4 Tl 0.39205 0.43778 0.29275 1.00000
  Tl5 Tl 0.90070 0.43778 0.29275 1.00000
  Tl6 Tl 0.50497 0.78149 0.00995 1.00000
  Tl7 Tl 0.49503 0.21851 0.99005 1.00000
  Tl8 Tl 0.60795 0.56222 0.70725 1.00000
  Tl9 Tl 0.09930 0.56222 0.70725 1.00000
  Tl10 Tl 0.57387 0.09083 0.66434 1.00000
  Tl11 Tl 0.09047 0.09083 0.66434 1.00000
  Tl12 Tl 0.93533 0.84940 0.87066 1.00000
  Te1 Te 0.71296 0.63915 0.42592 1.00000
  Te2 Te 0.67875 0.17366 0.35749 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  Te4 Te 0.32125 0.82634 0.64251 1.00000
  Te5 Te 0.28704 0.36085 0.57408 1.00000
  S1 S 0.75003 1.00000 0.00000 1.00000
  S2 S 0.24997 0.00000 1.00000 1.00000
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