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Tl2SCl6

Alexandria ALEX

Alex-ID: agm097705044 · Space group: P4/mmm (#123)

Basic Information

Formula
Tl2SCl6
Alex-ID
agm097705044
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
255.00
ų
Cell a
4.8325
Å
Cell b
4.8325
Å
Cell c
10.9195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2SCl6
Tl
2.00 · 22.2%
S
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2035
eV/atom
Formation energy
-0.8701
eV/atom
Corrected total energy
-24.2143
eV
Raw total energy
-23.5509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.1101
Total magnetisation
0.6603
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

TlCl2 TlCl3 SCl

Computed at

2025-04-07 07:03:01

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: agm097705044).

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 agm097705044
data_agm097705044
_cell_length_a     4.83251
_cell_length_b     4.83251
_cell_length_c     10.91949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.00438
_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 0.81277 1.00000
  Tl2 Tl 0.00000 0.00000 0.18723 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.70856 1.00000
  Cl2 Cl 0.50000 0.50000 0.29144 1.00000
  Cl3 Cl 0.50000 0.00000 0.50000 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.00000 0.50000 0.50000 1.00000
  Cl6 Cl 0.00000 0.50000 0.00000 1.00000
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