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K3(TlS2)2

Alexandria ALEX

Alex-ID: agm005642167 · Space group: C2/c (#15)

Basic Information

Formula
K3(TlS2)2
Alex-ID
agm005642167
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
585.52
ų
Cell a
7.7755
Å
Cell b
8.8112
Å
Cell c
8.8112
Å
α angle
75.92
°
β angle
89.88
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(TlS2)2
K
6.00 · 33.3%
Tl
4.00 · 22.2%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.0048
eV/atom
Corrected total energy
-67.1838
eV
Raw total energy
-61.8761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_307_spg15

Decomposition

KTlS2 K3TlS3 Tl2S

Computed at

2023-06-29 01:57:26.777905

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: agm005642167).

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 agm005642167
data_agm005642167
_cell_length_a     7.77546
_cell_length_b     8.81117
_cell_length_c     8.81117
_cell_angle_alpha  75.91807
_cell_angle_beta   89.88480
_cell_angle_gamma  89.88480
_cell_volume       585.51754
_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
  K1 K 0.01451 0.01070 0.75221 1.00000
  K2 K 0.48549 0.24779 0.98930 1.00000
  K3 K 0.98549 0.98930 0.24779 1.00000
  K4 K 0.51451 0.75221 0.01070 1.00000
  K5 K 0.25000 0.39957 0.60043 1.00000
  K6 K 0.75000 0.60043 0.39957 1.00000
  Tl1 Tl 0.40073 0.81675 0.56973 1.00000
  Tl2 Tl 0.09927 0.43027 0.18325 1.00000
  Tl3 Tl 0.59927 0.18325 0.43027 1.00000
  Tl4 Tl 0.90073 0.56973 0.81675 1.00000
  S1 S 0.44956 0.05348 0.70843 1.00000
  S2 S 0.05044 0.29157 0.94652 1.00000
  S3 S 0.55044 0.94652 0.29157 1.00000
  S4 S 0.94956 0.70843 0.05348 1.00000
  S5 S 0.07000 0.73471 0.57135 1.00000
  S6 S 0.43000 0.42865 0.26529 1.00000
  S7 S 0.93000 0.26529 0.42865 1.00000
  S8 S 0.57000 0.57135 0.73471 1.00000
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