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KSe2S

Alexandria ALEX

Alex-ID: agm005648524 · Space group: C2/c (#15)

Basic Information

Formula
KSe2S
Alex-ID
agm005648524
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
297.09
ų
Cell a
6.5427
Å
Cell b
9.2929
Å
Cell c
9.2929
Å
α angle
138.68
°
β angle
102.32
°
γ angle
102.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSe2S
K
2.00 · 25.0%
Se
4.00 · 50.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.5654
eV/atom
Corrected total energy
-28.9451
eV
Raw total energy
-27.6182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
2.7033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9531_spg15

Decomposition

K2Se5 KS3 Se

Computed at

2023-07-13 15:37:04.004430

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: agm005648524).

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 agm005648524
data_agm005648524
_cell_length_a     6.54266
_cell_length_b     9.29291
_cell_length_c     9.29291
_cell_angle_alpha  138.68370
_cell_angle_beta   102.31820
_cell_angle_gamma  102.31820
_cell_volume       297.09441
_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 0.25606 0.82758 0.67952 1.00000
  K2 K 0.75606 0.67952 0.82758 1.00000
  Se1 Se 0.13519 0.38350 0.65157 1.00000
  Se2 Se 0.63519 0.65157 0.38350 1.00000
  Se3 Se 0.37375 0.84936 0.12015 1.00000
  Se4 Se 0.87375 0.12015 0.84936 1.00000
  S1 S 0.25230 0.31838 0.18443 1.00000
  S2 S 0.75230 0.18443 0.31838 1.00000
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