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TaTlS2

Alexandria ALEX

Alex-ID: agm002311601 · Space group: R-3m (#166)

Basic Information

Formula
TaTlS2
Alex-ID
agm002311601
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
88.70
ų
Cell a
3.3573
Å
Cell b
3.3574
Å
Cell c
9.2867
Å
α angle
79.60
°
β angle
79.60
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTlS2
Tl
1.00 · 25.0%
S
2.00 · 50.0%
Ta
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-1.1091
eV/atom
Corrected total energy
-26.9103
eV
Raw total energy
-25.5834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
2.1121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_19_spg166

Decomposition

TaTlS2

Computed at

2018-12-19 19:17:43

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: agm002311601).

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 agm002311601
data_agm002311601
_cell_length_a     3.35735
_cell_length_b     3.35743
_cell_length_c     9.28674
_cell_angle_alpha  79.60279
_cell_angle_beta   79.60205
_cell_angle_gamma  60.03977
_cell_volume       88.70056
_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 0.50000 0.50000 0.50000 1.00000
  S1 S 0.72383 0.72387 0.82771 1.00000
  S2 S 0.27617 0.27613 0.17229 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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