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TlTeS

Alexandria ALEX

Alex-ID: agm005615134 · Space group: P-1 (#2)

Basic Information

Formula
TlTeS
Alex-ID
agm005615134
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
198.71
ų
Cell a
8.6880
Å
Cell b
8.1358
Å
Cell c
6.0906
Å
α angle
138.34
°
β angle
46.81
°
γ angle
131.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTeS
Tl
2.00 · 33.3%
Te
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.3505
eV/atom
Corrected total energy
-21.3740
eV
Raw total energy
-20.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6129
eV
DOS at Fermi level
1.1488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7878_spg63

Decomposition

Tl2Te3 Tl2TeS3 Te

Computed at

2023-06-18 13:28:44.621179

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: agm005615134).

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 agm005615134
data_agm005615134
_cell_length_a     8.68802
_cell_length_b     8.13578
_cell_length_c     6.09055
_cell_angle_alpha  138.33997
_cell_angle_beta   46.80847
_cell_angle_gamma  131.22330
_cell_volume       198.71141
_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 0.32949 0.55794 0.76541 1.00000
  Tl2 Tl 0.97376 0.72950 0.80122 1.00000
  Te1 Te 0.57761 0.12620 0.58824 1.00000
  Te2 Te 0.72562 0.16116 0.97864 1.00000
  S1 S 0.84386 0.77319 0.47511 1.00000
  S2 S 0.45939 0.51418 0.09168 1.00000
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