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K5(TiS3)2

Alexandria ALEX

Alex-ID: agm005648109 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K5(TiS3)2
Alex-ID
agm005648109
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
823.95
ų
Cell a
7.4980
Å
Cell b
7.4980
Å
Cell c
16.5809
Å
α angle
79.94
°
β angle
79.94
°
γ angle
64.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(TiS3)2
K
10.00 · 38.5%
Ti
4.00 · 15.4%
S
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6742
eV/atom
Corrected total energy
-135.6608
eV
Raw total energy
-127.6993
eV

Electronic Structure

Indirect band gap
0.7621
eV
Direct band gap
0.8022
eV
DOS at Fermi level
-0.4750
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

K5(TiS3)2

Computed at

2023-06-20 23:49:05.432655

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: agm005648109).

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 agm005648109
data_agm005648109
_cell_length_a     7.49797
_cell_length_b     7.49797
_cell_length_c     16.58091
_cell_angle_alpha  79.93601
_cell_angle_beta   79.93601
_cell_angle_gamma  64.61129
_cell_volume       823.94675
_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 0.68522 0.20905 0.99881 1.00000
  K2 K 0.79095 0.31478 0.50119 1.00000
  K3 K 0.31478 0.79095 0.00119 1.00000
  K4 K 0.20905 0.68522 0.49881 1.00000
  K5 K 0.73679 0.94707 0.72530 1.00000
  K6 K 0.05293 0.26321 0.77470 1.00000
  K7 K 0.26321 0.05293 0.27470 1.00000
  K8 K 0.94707 0.73679 0.22530 1.00000
  K9 K 0.36003 0.63997 0.75000 1.00000
  K10 K 0.63997 0.36003 0.25000 1.00000
  Ti1 Ti 0.35966 0.09475 0.57176 1.00000
  Ti2 Ti 0.90525 0.64034 0.92824 1.00000
  Ti3 Ti 0.64034 0.90525 0.42824 1.00000
  Ti4 Ti 0.09475 0.35966 0.07176 1.00000
  S1 S 0.09865 0.02128 0.62641 1.00000
  S2 S 0.97872 0.90135 0.87359 1.00000
  S3 S 0.90135 0.97872 0.37359 1.00000
  S4 S 0.02128 0.09865 0.12641 1.00000
  S5 S 0.39414 0.31503 0.63977 1.00000
  S6 S 0.68497 0.60586 0.86023 1.00000
  S7 S 0.60586 0.68497 0.36023 1.00000
  S8 S 0.31503 0.39414 0.13977 1.00000
  S9 S 0.64885 0.79476 0.56970 1.00000
  S10 S 0.20524 0.35115 0.93030 1.00000
  S11 S 0.35115 0.20524 0.43030 1.00000
  S12 S 0.79476 0.64885 0.06970 1.00000
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