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Tl4SnS3

Alexandria ALEX

Alex-ID: agm006100007 · Space group: Cc (#9)

Basic Information

Formula
Tl4SnS3
Alex-ID
agm006100007
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
518.25
ų
Cell a
7.3104
Å
Cell b
7.8745
Å
Cell c
12.5840
Å
α angle
121.48
°
β angle
90.00
°
γ angle
117.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4SnS3
S
6.00 · 37.5%
Tl
8.00 · 50.0%
Sn
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.5628
eV/atom
Corrected total energy
-60.7047
eV
Raw total energy
-56.7239
eV

Electronic Structure

Indirect band gap
0.4889
eV
Direct band gap
0.7942
eV
DOS at Fermi level
-0.0594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1392_spg9

Decomposition

Tl2Sn2S3 Tl2S

Computed at

2023-10-07 04:20:34.035124

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: agm006100007).

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 agm006100007
data_agm006100007
_cell_length_a     7.31040
_cell_length_b     7.87451
_cell_length_c     12.58396
_cell_angle_alpha  121.48118
_cell_angle_beta   90.00000
_cell_angle_gamma  117.65729
_cell_volume       518.25306
_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
  S1 S 0.64210 0.31396 0.86821 1.00000
  S2 S 0.67186 0.31396 0.36821 1.00000
  S3 S 0.34215 0.62584 0.55798 1.00000
  S4 S 0.28370 0.62584 0.05798 1.00000
  S5 S 0.82420 0.87431 0.83353 1.00000
  S6 S 0.05012 0.87431 0.33353 1.00000
  Tl1 Tl 0.29200 0.20078 0.98680 1.00000
  Tl2 Tl 0.90878 0.20078 0.48680 1.00000
  Tl3 Tl 0.49630 0.35922 0.59945 1.00000
  Tl4 Tl 0.86292 0.35922 0.09945 1.00000
  Tl5 Tl 0.07175 0.58192 0.83689 1.00000
  Tl6 Tl 0.51017 0.58192 0.33689 1.00000
  Tl7 Tl 0.07761 0.82231 0.55920 1.00000
  Tl8 Tl 0.74471 0.82231 0.05920 1.00000
  Sn1 Sn 0.72257 0.00139 0.70779 1.00000
  Sn2 Sn 0.27882 0.00139 0.20779 1.00000
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