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K2SeS8

Alexandria ALEX

Alex-ID: agm005964589 · Space group: P-1 (#2)

Basic Information

Formula
K2SeS8
Alex-ID
agm005964589
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
324.87
ų
Cell a
8.5139
Å
Cell b
5.3919
Å
Cell c
10.9163
Å
α angle
109.08
°
β angle
89.25
°
γ angle
133.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SeS8
K
2.00 · 18.2%
Se
1.00 · 9.1%
S
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.8091
eV/atom
Corrected total energy
-47.6150
eV
Raw total energy
-42.3073
eV

Electronic Structure

Indirect band gap
1.3830
eV
Direct band gap
1.4086
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2282_spg2

Decomposition

KS3 SeS7 Se

Computed at

2023-10-20 21:57:39

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: agm005964589).

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 agm005964589
data_agm005964589
_cell_length_a     8.51395
_cell_length_b     5.39195
_cell_length_c     10.91631
_cell_angle_alpha  109.08024
_cell_angle_beta   89.24576
_cell_angle_gamma  133.77747
_cell_volume       324.86853
_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 0.14097 0.43128 0.23180 1.00000
  K2 K 0.85903 0.56872 0.76820 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  S1 S 0.66201 0.16214 0.24084 1.00000
  S2 S 0.26801 0.35587 0.66184 1.00000
  S3 S 0.31245 0.30422 0.47691 1.00000
  S4 S 0.14075 0.79647 0.05021 1.00000
  S5 S 0.68755 0.69578 0.52309 1.00000
  S6 S 0.73199 0.64413 0.33816 1.00000
  S7 S 0.33799 0.83786 0.75916 1.00000
  S8 S 0.85925 0.20353 0.94979 1.00000
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