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K2TiSbS5

Alexandria ALEX

Alex-ID: agm005149902 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2TiSbS5
Alex-ID
agm005149902
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
483.19
ų
Cell a
3.8615
Å
Cell b
9.1039
Å
Cell c
14.0647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TiSbS5
K
4.00 · 22.2%
Ti
2.00 · 11.1%
Sb
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-1.2246
eV/atom
Corrected total energy
-91.7598
eV
Raw total energy
-85.1252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
6.6246
Total magnetisation
1.2662
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

K2TiS3 K4Ti3S14 K(TiS2)4 KSbS2

Computed at

2023-01-19 13:52:52.475535

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: agm005149902).

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 agm005149902
data_agm005149902
_cell_length_a     3.86154
_cell_length_b     9.10386
_cell_length_c     14.06465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.24441
_cell_volume       483.19414
_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 0.85500 0.71001 0.80667 1.00000
  K2 K 0.11002 0.22005 0.66690 1.00000
  K3 K 0.14500 0.28999 0.30667 1.00000
  K4 K 0.88998 0.77995 0.16690 1.00000
  Ti1 Ti 0.78152 0.56304 0.53379 1.00000
  Ti2 Ti 0.21848 0.43696 0.03379 1.00000
  Sb1 Sb 0.54897 0.09794 0.93727 1.00000
  Sb2 Sb 0.45103 0.90206 0.43727 1.00000
  S1 S 0.33782 0.67563 0.99339 1.00000
  S2 S 0.68536 0.37073 0.90913 1.00000
  S3 S 0.49825 0.99650 0.77944 1.00000
  S4 S 0.28646 0.57292 0.63943 1.00000
  S5 S 0.93862 0.87724 0.55795 1.00000
  S6 S 0.66218 0.32437 0.49339 1.00000
  S7 S 0.31464 0.62927 0.40913 1.00000
  S8 S 0.50175 0.00350 0.27944 1.00000
  S9 S 0.71354 0.42708 0.13943 1.00000
  S10 S 0.06138 0.12276 0.05795 1.00000
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