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HEAS Data Platform · Materials Science Database

TlS5I

Alexandria ALEX

Alex-ID: agm005756687 · Space group: P1 (#1)

Basic Information

Formula
TlS5I
Alex-ID
agm005756687
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
228.20
ų
Cell a
3.8199
Å
Cell b
8.8803
Å
Cell c
9.9566
Å
α angle
129.50
°
β angle
110.23
°
γ angle
92.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlS5I
Tl
1.00 · 14.3%
S
5.00 · 71.4%
I
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3938
eV/atom
Formation energy
-0.1759
eV/atom
Corrected total energy
-25.7852
eV
Raw total energy
-22.4679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3416
eV
DOS at Fermi level
1.6230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1309_spg1

Decomposition

TlS11 S8I TlI

Computed at

2023-07-15 07:01:20.874047

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: agm005756687).

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 agm005756687
data_agm005756687
_cell_length_a     3.81991
_cell_length_b     8.88033
_cell_length_c     9.95661
_cell_angle_alpha  129.49508
_cell_angle_beta   110.23276
_cell_angle_gamma  92.31279
_cell_volume       228.20090
_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 0.81138 0.42653 0.80614 1.00000
  S1 S 0.55437 0.08991 0.09291 1.00000
  S2 S 0.12724 0.52258 0.14476 1.00000
  S3 S 0.27672 0.14435 0.24273 1.00000
  S4 S 0.22644 0.50944 0.70333 1.00000
  S5 S 0.65102 0.04086 0.67109 1.00000
  I1 I 0.88353 0.79704 0.40044 1.00000
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