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Tl3(SbS2)2

Alexandria ALEX

Alex-ID: agm005649667 · Space group: C2/c (#15)

Basic Information

Formula
Tl3(SbS2)2
Alex-ID
agm005649667
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
622.35
ų
Cell a
8.7536
Å
Cell b
9.5023
Å
Cell c
8.9037
Å
α angle
122.25
°
β angle
95.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(SbS2)2
Tl
6.00 · 33.3%
Sb
4.00 · 22.2%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.4830
eV/atom
Corrected total energy
-72.4006
eV
Raw total energy
-67.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

TlSbS2 Tl3SbS3 Sb

Computed at

2023-06-29 02:45:15.013643

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: agm005649667).

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 agm005649667
data_agm005649667
_cell_length_a     8.75362
_cell_length_b     9.50228
_cell_length_c     8.90372
_cell_angle_alpha  122.24974
_cell_angle_beta   95.47686
_cell_angle_gamma  90.00022
_cell_volume       622.35164
_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 0.15994 0.78521 0.74679 1.00000
  Tl2 Tl 0.34007 0.03842 0.25321 1.00000
  Tl3 Tl 0.84006 0.21479 0.25321 1.00000
  Tl4 Tl 0.65993 0.96158 0.74679 1.00000
  Tl5 Tl 0.75000 0.46024 1.00000 1.00000
  Tl6 Tl 0.25000 0.53976 0.00000 1.00000
  Sb1 Sb 0.53093 0.53545 0.35953 1.00000
  Sb2 Sb 0.96907 0.17592 0.64047 1.00000
  Sb3 Sb 0.46907 0.46455 0.64047 1.00000
  Sb4 Sb 0.03093 0.82408 0.35953 1.00000
  S1 S 0.47523 0.73875 0.91088 1.00000
  S2 S 0.02477 0.82787 0.08912 1.00000
  S3 S 0.52477 0.26125 0.08912 1.00000
  S4 S 0.97523 0.17213 0.91088 1.00000
  S5 S 0.80505 0.59414 0.43751 1.00000
  S6 S 0.69495 0.15663 0.56249 1.00000
  S7 S 0.19495 0.40586 0.56249 1.00000
  S8 S 0.30505 0.84337 0.43751 1.00000
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