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K2DyTiS4

Alexandria ALEX

Alex-ID: agm004763271 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
K2DyTiS4
Alex-ID
agm004763271
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
243.28
ų
Cell a
6.9225
Å
Cell b
6.9225
Å
Cell c
6.9225
Å
α angle
94.77
°
β angle
117.28
°
γ angle
117.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2DyTiS4
K
2.00 · 25.0%
Dy
1.00 · 12.5%
Ti
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2404
eV/atom
Formation energy
-1.7430
eV/atom
Corrected total energy
-45.1570
eV
Raw total energy
-42.5032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0856
eV
DOS at Fermi level
4.5886
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

K(Ti3S4)3 K5(TiS3)2 KDyS2 K2TiS3

Computed at

2023-01-30 19:18:44.224058

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: agm004763271).

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 agm004763271
data_agm004763271
_cell_length_a     6.92250
_cell_length_b     6.92250
_cell_length_c     6.92250
_cell_angle_alpha  94.77073
_cell_angle_beta   117.28492
_cell_angle_gamma  117.28492
_cell_volume       243.28496
_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 0.50000 0.75000 0.25000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.25000 0.75000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  S1 S 0.58993 0.37534 0.44023 1.00000
  S2 S 0.06488 0.21459 0.62466 1.00000
  S3 S 0.93512 0.55977 0.14970 1.00000
  S4 S 0.41007 0.85030 0.78541 1.00000
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