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K2TiAsS5

Alexandria ALEX

Alex-ID: agm005149897 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2TiAsS5
Alex-ID
agm005149897
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
482.54
ų
Cell a
3.9834
Å
Cell b
9.4048
Å
Cell c
13.1791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TiAsS5
K
4.00 · 22.2%
Ti
2.00 · 11.1%
As
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-1.2482
eV/atom
Corrected total energy
-93.2399
eV
Raw total energy
-86.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

K4Ti3S14 K3AsS4 KAsS2 K(TiS2)4

Computed at

2023-01-19 13:53:38.990788

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: agm005149897).

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 agm005149897
data_agm005149897
_cell_length_a     3.98344
_cell_length_b     9.40483
_cell_length_c     13.17910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.22649
_cell_volume       482.53762
_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 0.87349 0.74698 0.82082 1.00000
  K2 K 0.12952 0.25904 0.68356 1.00000
  K3 K 0.12651 0.25302 0.32082 1.00000
  K4 K 0.87048 0.74096 0.18356 1.00000
  Ti1 Ti 0.79139 0.58278 0.53602 1.00000
  Ti2 Ti 0.20861 0.41722 0.03602 1.00000
  As1 As 0.56718 0.13436 0.93067 1.00000
  As2 As 0.43282 0.86564 0.43067 1.00000
  S1 S 0.32564 0.65129 0.00253 1.00000
  S2 S 0.68776 0.37553 0.89791 1.00000
  S3 S 0.51000 0.02000 0.78770 1.00000
  S4 S 0.30391 0.60783 0.64300 1.00000
  S5 S 0.94137 0.88274 0.52175 1.00000
  S6 S 0.67436 0.34871 0.50253 1.00000
  S7 S 0.31224 0.62447 0.39791 1.00000
  S8 S 0.49000 0.98000 0.28770 1.00000
  S9 S 0.69609 0.39217 0.14300 1.00000
  S10 S 0.05863 0.11726 0.02175 1.00000
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