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Tl(S3Cl)2

Alexandria ALEX

Alex-ID: agm005693371 · Space group: C2/m (#12)

Basic Information

Formula
Tl(S3Cl)2
Alex-ID
agm005693371
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.76
ų
Cell a
12.7875
Å
Cell b
5.0735
Å
Cell c
4.7248
Å
α angle
122.47
°
β angle
99.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(S3Cl)2
Tl
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2582
eV/atom
Formation energy
-0.5021
eV/atom
Corrected total energy
-34.1574
eV
Raw total energy
-30.1767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3232_spg12

Decomposition

TlS11 TlS3Cl SCl

Computed at

2023-07-09 16:45:51.928596

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: agm005693371).

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 agm005693371
data_agm005693371
_cell_length_a     12.78754
_cell_length_b     5.07353
_cell_length_c     4.72477
_cell_angle_alpha  122.47329
_cell_angle_beta   99.35513
_cell_angle_gamma  89.99966
_cell_volume       253.75863
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.59895 0.86499 0.32452 1.00000
  S2 S 0.74516 0.71782 0.43563 1.00000
  S3 S 0.59895 0.45953 0.32452 1.00000
  S4 S 0.40105 0.13501 0.67548 1.00000
  S5 S 0.25484 0.28218 0.56437 1.00000
  S6 S 0.40105 0.54047 0.67548 1.00000
  Cl1 Cl 0.13400 0.71091 0.42181 1.00000
  Cl2 Cl 0.86600 0.28909 0.57819 1.00000
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