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Ti(TlS)5

Alexandria ALEX

Alex-ID: agm003672599 · Space group: C2/m (#12)

Basic Information

Formula
Ti(TlS)5
Alex-ID
agm003672599
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.85
ų
Cell a
4.7840
Å
Cell b
8.2406
Å
Cell c
9.2787
Å
α angle
119.59
°
β angle
90.00
°
γ angle
106.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(TlS)5
Ti
1.00 · 9.1%
Tl
5.00 · 45.5%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-0.7814
eV/atom
Corrected total energy
-48.9588
eV
Raw total energy
-45.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5866
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C5_43_spg12

Decomposition

Tl2S Tl2S5 Ti(TlS)4

Computed at

2022-04-09 18:07:50.924739

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: agm003672599).

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 agm003672599
data_agm003672599
_cell_length_a     4.78403
_cell_length_b     8.24060
_cell_length_c     9.27873
_cell_angle_alpha  119.58753
_cell_angle_beta   90.00000
_cell_angle_gamma  106.87422
_cell_volume       299.85378
_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 0.70833 0.41665 0.29574 1.00000
  Tl2 Tl 0.62912 0.25824 0.80297 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.37088 0.74176 0.19703 1.00000
  Tl5 Tl 0.29167 0.58335 0.70426 1.00000
  S1 S 0.84784 0.69568 0.01188 1.00000
  S2 S 0.89683 0.79366 0.68743 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.10317 0.20634 0.31257 1.00000
  S5 S 0.15216 0.30432 0.98812 1.00000
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