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KTlS2

Alexandria ALEX

Alex-ID: agm003137948 · Space group: P-1 (#2)

Basic Information

Formula
KTlS2
Alex-ID
agm003137948
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
246.23
ų
Cell a
6.5305
Å
Cell b
6.1353
Å
Cell c
6.5589
Å
α angle
72.56
°
β angle
83.27
°
γ angle
96.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlS2
S
4.00 · 50.0%
K
2.00 · 25.0%
Tl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.9082
eV/atom
Corrected total energy
-30.7120
eV
Raw total energy
-28.0582
eV

Electronic Structure

Indirect band gap
1.3764
eV
Direct band gap
1.6204
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2065_spg2

Decomposition

KTlS2

Computed at

2015-07-07 22:12:13

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: agm003137948).

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 agm003137948
data_agm003137948
_cell_length_a     6.53049
_cell_length_b     6.13531
_cell_length_c     6.55887
_cell_angle_alpha  72.56455
_cell_angle_beta   83.26782
_cell_angle_gamma  96.05474
_cell_volume       246.23204
_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
  S1 S 0.64960 0.51075 0.73720 1.00000
  S2 S 0.23946 0.08314 0.53295 1.00000
  S3 S 0.19928 0.38298 0.28667 1.00000
  S4 S 0.68919 0.21069 0.98362 1.00000
  K1 K 0.74257 0.07595 0.54506 1.00000
  K2 K 0.14649 0.51794 0.72522 1.00000
  Tl1 Tl 0.24388 0.98950 0.11685 1.00000
  Tl2 Tl 0.64442 0.60415 0.15343 1.00000
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