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Ta2Ti(TlS3)2

Alexandria ALEX

Alex-ID: agm004580402 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ta2Ti(TlS3)2
Alex-ID
agm004580402
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.03
ų
Cell a
5.8842
Å
Cell b
5.8842
Å
Cell c
8.5542
Å
α angle
96.59
°
β angle
96.59
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ti(TlS3)2
Ta
2.00 · 18.2%
Ti
1.00 · 9.1%
Tl
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-1.2857
eV/atom
Corrected total energy
-75.2406
eV
Raw total energy
-71.2598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
6.1498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ta4TiS8 Ti(TlS)4

Computed at

2022-06-25 02:36:43.460759

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: agm004580402).

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 agm004580402
data_agm004580402
_cell_length_a     5.88417
_cell_length_b     5.88417
_cell_length_c     8.55419
_cell_angle_alpha  96.58957
_cell_angle_beta   96.58957
_cell_angle_gamma  119.86040
_cell_volume       250.02819
_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
  Ta1 Ta 0.33519 0.66481 0.50000 1.00000
  Ta2 Ta 0.66481 0.33519 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.83230 0.16770 0.00000 1.00000
  Tl2 Tl 0.16770 0.83230 0.00000 1.00000
  S1 S 0.73206 0.73206 0.68257 1.00000
  S2 S 0.05986 0.39123 0.68155 1.00000
  S3 S 0.26794 0.26794 0.31743 1.00000
  S4 S 0.39123 0.05986 0.68155 1.00000
  S5 S 0.94014 0.60877 0.31845 1.00000
  S6 S 0.60877 0.94014 0.31845 1.00000
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