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Ti(TlS4)2

Alexandria ALEX

Alex-ID: agm006028367 · Space group: P-1 (#2)

Basic Information

Formula
Ti(TlS4)2
Alex-ID
agm006028367
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
290.76
ų
Cell a
6.0537
Å
Cell b
6.1467
Å
Cell c
8.4513
Å
α angle
78.88
°
β angle
71.44
°
γ angle
92.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(TlS4)2
Ti
1.00 · 9.1%
Tl
2.00 · 18.2%
S
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.8125
eV/atom
Corrected total energy
-54.5845
eV
Raw total energy
-49.2768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0727
eV
DOS at Fermi level
3.5721
Total magnetisation
0.1989
μB

Additional Information

Prototype ID

AB2C8_2233_spg2

Decomposition

TiS3 Tl2S5

Computed at

2023-10-01 07:11:14

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: agm006028367).

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 agm006028367
data_agm006028367
_cell_length_a     6.05374
_cell_length_b     6.14669
_cell_length_c     8.45127
_cell_angle_alpha  78.88235
_cell_angle_beta   71.44325
_cell_angle_gamma  92.34276
_cell_volume       290.75896
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.45806 0.32749 0.23720 1.00000
  Tl2 Tl 0.54194 0.67251 0.76280 1.00000
  S1 S 0.96342 0.73442 0.37151 1.00000
  S2 S 0.95137 0.07262 0.28862 1.00000
  S3 S 0.03658 0.26558 0.62849 1.00000
  S4 S 0.00238 0.38135 0.84939 1.00000
  S5 S 0.04863 0.92738 0.71138 1.00000
  S6 S 0.42951 0.09207 0.91398 1.00000
  S7 S 0.57049 0.90793 0.08602 1.00000
  S8 S 0.99762 0.61865 0.15061 1.00000
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