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TlS3Cl2

Alexandria ALEX

Alex-ID: agm005877896 · Space group: P-1 (#2)

Basic Information

Formula
TlS3Cl2
Alex-ID
agm005877896
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
349.50
ų
Cell a
3.5093
Å
Cell b
5.1731
Å
Cell c
20.6689
Å
α angle
94.08
°
β angle
84.06
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlS3Cl2
Tl
2.00 · 16.7%
S
6.00 · 50.0%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3142
eV/atom
Formation energy
-0.5739
eV/atom
Corrected total energy
-41.3990
eV
Raw total energy
-37.4183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.3538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3040_spg2

Decomposition

Tl2Cl3 TlS3Cl SCl

Computed at

2023-08-29 23:56:12.958163

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: agm005877896).

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 agm005877896
data_agm005877896
_cell_length_a     3.50928
_cell_length_b     5.17310
_cell_length_c     20.66893
_cell_angle_alpha  94.07662
_cell_angle_beta   84.05562
_cell_angle_gamma  70.47473
_cell_volume       349.49849
_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 0.30455 0.69199 0.88821 1.00000
  Tl2 Tl 0.69545 0.30801 0.11179 1.00000
  S1 S 0.73403 0.96349 0.60518 1.00000
  S2 S 0.06697 0.29660 0.60477 1.00000
  S3 S 0.40190 0.62992 0.60466 1.00000
  S4 S 0.59810 0.37008 0.39534 1.00000
  S5 S 0.93303 0.70340 0.39523 1.00000
  S6 S 0.26597 0.03651 0.39482 1.00000
  Cl1 Cl 0.27318 0.21028 0.92759 1.00000
  Cl2 Cl 0.72682 0.78972 0.07241 1.00000
  Cl3 Cl 0.11125 0.35588 0.21038 1.00000
  Cl4 Cl 0.88875 0.64412 0.78962 1.00000
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