Navigation

HEAS Data Platform · Materials Science Database

K3TiS3

Alexandria ALEX

Alex-ID: agm012835255 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
K3TiS3
Alex-ID
agm012835255
Elements
3
Sites
28
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
822.85
ų
Cell a
9.8969
Å
Cell b
9.8969
Å
Cell c
12.7720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TiS3
K
12.00 · 42.9%
Ti
4.00 · 14.3%
S
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.5731
eV/atom
Corrected total energy
-138.3833
eV
Raw total energy
-130.4217
eV

Electronic Structure

Indirect band gap
0.6147
eV
Direct band gap
0.6532
eV
DOS at Fermi level
-0.5787
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_97_spg64

Decomposition

K4TiS4 K2S Ti2S

Computed at

2025-03-07 20:10:12

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: agm012835255).

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 agm012835255
data_agm012835255
_cell_length_a     9.89686
_cell_length_b     9.89686
_cell_length_c     12.77195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.87058
_cell_volume       822.85042
_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 0.13440 0.13440 0.67273 1.00000
  K2 K 0.36560 0.36560 0.17273 1.00000
  K3 K 0.63440 0.63440 0.82727 1.00000
  K4 K 0.86560 0.86560 0.32727 1.00000
  K5 K 0.83046 0.47552 0.13107 1.00000
  K6 K 0.66954 0.02448 0.63107 1.00000
  K7 K 0.97552 0.33046 0.36893 1.00000
  K8 K 0.52448 0.16954 0.86893 1.00000
  K9 K 0.16954 0.52448 0.86893 1.00000
  K10 K 0.33046 0.97552 0.36893 1.00000
  K11 K 0.02448 0.66954 0.63107 1.00000
  K12 K 0.47552 0.83046 0.13107 1.00000
  Ti1 Ti 0.07987 0.92013 0.00000 1.00000
  Ti2 Ti 0.42013 0.57987 0.50000 1.00000
  Ti3 Ti 0.92013 0.07987 0.00000 1.00000
  Ti4 Ti 0.57987 0.42013 0.50000 1.00000
  S1 S 0.71411 0.71411 0.58458 1.00000
  S2 S 0.78589 0.78589 0.08458 1.00000
  S3 S 0.21411 0.21411 0.91542 1.00000
  S4 S 0.28589 0.28589 0.41542 1.00000
  S5 S 0.31891 0.01823 0.11829 1.00000
  S6 S 0.18109 0.48177 0.61829 1.00000
  S7 S 0.51823 0.81891 0.38171 1.00000
  S8 S 0.98177 0.68109 0.88171 1.00000
  S9 S 0.68109 0.98177 0.88171 1.00000
  S10 S 0.81891 0.51823 0.38171 1.00000
  S11 S 0.48177 0.18109 0.61829 1.00000
  S12 S 0.01823 0.31891 0.11829 1.00000
Get direct link