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K2TiWS6

Alexandria ALEX

Alex-ID: agm004965622 · Space group: R-3m (#166)

Basic Information

Formula
K2TiWS6
Alex-ID
agm004965622
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
462.55
ų
Cell a
6.8865
Å
Cell b
6.8865
Å
Cell c
11.9435
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TiWS6
K
4.00 · 20.0%
Ti
2.00 · 10.0%
W
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
-1.2884
eV/atom
Corrected total energy
-121.4026
eV
Raw total energy
-113.4411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
7.6164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

K4Ti3S14 K2WS4 K(TiS2)4 WS2

Computed at

2022-08-02 23:33:19.369472

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: agm004965622).

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 agm004965622
data_agm004965622
_cell_length_a     6.88654
_cell_length_b     6.88654
_cell_length_c     11.94353
_cell_angle_alpha  73.24405
_cell_angle_beta   73.24405
_cell_angle_gamma  60.00000
_cell_volume       462.55190
_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 0.87345 0.87345 0.37964 1.00000
  K2 K 0.12655 0.12655 0.62036 1.00000
  K3 K 0.71012 0.71012 0.86963 1.00000
  K4 K 0.28988 0.28988 0.13037 1.00000
  Ti1 Ti 0.58882 0.58882 0.23355 1.00000
  Ti2 Ti 0.41118 0.41118 0.76645 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.50000 0.50000 1.00000
  S1 S 0.86249 0.38301 0.37150 1.00000
  S2 S 0.38301 0.86249 0.37150 1.00000
  S3 S 0.38301 0.38301 0.37150 1.00000
  S4 S 0.13751 0.61699 0.62850 1.00000
  S5 S 0.61699 0.13751 0.62850 1.00000
  S6 S 0.61699 0.61699 0.62850 1.00000
  S7 S 0.71263 0.20433 0.87871 1.00000
  S8 S 0.20433 0.71263 0.87871 1.00000
  S9 S 0.20433 0.20433 0.87871 1.00000
  S10 S 0.28737 0.79567 0.12129 1.00000
  S11 S 0.79567 0.28737 0.12129 1.00000
  S12 S 0.79567 0.79567 0.12129 1.00000
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