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Tl3TeS

Alexandria ALEX

Alex-ID: agm005754802 · Space group: P-1 (#2)

Basic Information

Formula
Tl3TeS
Alex-ID
agm005754802
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
343.03
ų
Cell a
7.0844
Å
Cell b
5.8816
Å
Cell c
11.3865
Å
α angle
70.67
°
β angle
51.17
°
γ angle
85.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3TeS
Tl
6.00 · 60.0%
Te
2.00 · 20.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.3844
eV/atom
Corrected total energy
-32.5802
eV
Raw total energy
-31.2533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0753
eV
DOS at Fermi level
1.8151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8857_spg2

Decomposition

Tl2S Tl2Te3 Tl2Te

Computed at

2023-07-06 02:42:24.667074

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: agm005754802).

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 agm005754802
data_agm005754802
_cell_length_a     7.08439
_cell_length_b     5.88164
_cell_length_c     11.38651
_cell_angle_alpha  70.66802
_cell_angle_beta   51.17481
_cell_angle_gamma  85.72400
_cell_volume       343.03193
_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 0.21317 0.46854 0.28398 1.00000
  Tl2 Tl 0.23747 0.64340 0.57335 1.00000
  Tl3 Tl 0.57226 0.05361 0.61790 1.00000
  Tl4 Tl 0.53062 0.47278 0.84582 1.00000
  Tl5 Tl 0.89040 0.05662 0.17955 1.00000
  Tl6 Tl 0.86590 0.88298 0.88995 1.00000
  Te1 Te 0.75467 0.50722 0.27461 1.00000
  Te2 Te 0.34852 0.01797 0.18890 1.00000
  S1 S 0.92472 0.27310 0.61593 1.00000
  S2 S 0.17829 0.25357 0.84762 1.00000
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