Navigation

HEAS Data Platform · Materials Science Database

Tl5S2Cl5

Alexandria ALEX

Alex-ID: agm003374155 · Space group: C2/m (#12)

Basic Information

Formula
Tl5S2Cl5
Alex-ID
agm003374155
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.01
ų
Cell a
4.3178
Å
Cell b
7.4628
Å
Cell c
11.9964
Å
α angle
103.40
°
β angle
90.00
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5S2Cl5
Tl
5.00 · 41.7%
S
2.00 · 16.7%
Cl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2396
eV/atom
Formation energy
-0.9465
eV/atom
Corrected total energy
-37.7133
eV
Raw total energy
-36.3864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
6.9097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

TlS3Cl TlCl

Computed at

2022-02-08 21:37:34.308475

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: agm003374155).

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 agm003374155
data_agm003374155
_cell_length_a     4.31777
_cell_length_b     7.46278
_cell_length_c     11.99641
_cell_angle_alpha  103.40269
_cell_angle_beta   90.00000
_cell_angle_gamma  106.81525
_cell_volume       359.01468
_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 0.10850 0.21699 0.40326 1.00000
  Tl2 Tl 0.68375 0.36749 0.81287 1.00000
  Tl3 Tl 0.31625 0.63251 0.18713 1.00000
  Tl4 Tl 0.89150 0.78301 0.59674 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  S1 S 0.03065 0.06131 0.80631 1.00000
  S2 S 0.96935 0.93869 0.19369 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.64614 0.29228 0.05662 1.00000
  Cl3 Cl 0.74042 0.48085 0.37399 1.00000
  Cl4 Cl 0.25958 0.51915 0.62601 1.00000
  Cl5 Cl 0.35386 0.70772 0.94338 1.00000
Get direct link