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Tl10Te4S

Alexandria ALEX

Alex-ID: agm005999515 · Space group: I4/m (#87)

Basic Information

Formula
Tl10Te4S
Alex-ID
agm005999515
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
590.59
ų
Cell a
7.7805
Å
Cell b
9.5415
Å
Cell c
9.5415
Å
α angle
80.43
°
β angle
65.94
°
γ angle
65.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl10Te4S
Tl
10.00 · 66.7%
Te
4.00 · 26.7%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.2896
eV/atom
Corrected total energy
-44.7014
eV
Raw total energy
-44.0379
eV

Electronic Structure

Indirect band gap
0.0426
eV
Direct band gap
0.0426
eV
DOS at Fermi level
1.1597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Tl2S Tl2Te

Computed at

2023-08-08 17:09:32.786253

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: agm005999515).

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 agm005999515
data_agm005999515
_cell_length_a     7.78051
_cell_length_b     9.54149
_cell_length_c     9.54149
_cell_angle_alpha  80.43099
_cell_angle_beta   65.93833
_cell_angle_gamma  65.93832
_cell_volume       590.58773
_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 0.25000 0.50000 0.50000 1.00000
  Tl2 Tl 0.66723 0.28539 0.90465 1.00000
  Tl3 Tl 0.04738 0.09535 0.28539 1.00000
  Tl4 Tl 0.42812 0.90465 0.71461 1.00000
  Tl5 Tl 0.85727 0.71461 0.09535 1.00000
  Tl6 Tl 0.33277 0.71461 0.09535 1.00000
  Tl7 Tl 0.75000 0.50000 0.50000 1.00000
  Tl8 Tl 0.14273 0.28539 0.90465 1.00000
  Tl9 Tl 0.57188 0.09535 0.28539 1.00000
  Tl10 Tl 0.95262 0.90465 0.71461 1.00000
  Te1 Te 0.39833 0.80443 0.39890 1.00000
  Te2 Te 0.79724 0.60110 0.80443 1.00000
  Te3 Te 0.20276 0.39890 0.19557 1.00000
  Te4 Te 0.60167 0.19557 0.60110 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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