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K2Se5S4

Alexandria ALEX

Alex-ID: agm005665212 · Space group: P1 (#1)

Basic Information

Formula
K2Se5S4
Alex-ID
agm005665212
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
373.61
ų
Cell a
11.5614
Å
Cell b
6.5390
Å
Cell c
11.3415
Å
α angle
112.70
°
β angle
147.96
°
γ angle
56.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Se5S4
K
2.00 · 18.2%
Se
5.00 · 45.5%
S
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.5772
eV/atom
Corrected total energy
-42.5160
eV
Raw total energy
-39.8621
eV

Electronic Structure

Indirect band gap
1.0280
eV
Direct band gap
1.0505
eV
DOS at Fermi level
-0.0298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1066_spg1

Decomposition

K2Se5 KS3 Se

Computed at

2023-06-22 19:56:19.584465

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: agm005665212).

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 agm005665212
data_agm005665212
_cell_length_a     11.56140
_cell_length_b     6.53900
_cell_length_c     11.34145
_cell_angle_alpha  112.69792
_cell_angle_beta   147.95635
_cell_angle_gamma  56.62871
_cell_volume       373.60502
_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 0.62525 0.99144 0.24443 1.00000
  K2 K 0.42831 0.78651 0.59393 1.00000
  Se1 Se 0.94848 0.02503 0.97329 1.00000
  Se2 Se 0.33757 0.03549 0.28584 1.00000
  Se3 Se 0.19353 0.94549 0.69385 1.00000
  Se4 Se 0.02118 0.60959 0.91255 1.00000
  Se5 Se 0.04304 0.49170 0.19540 1.00000
  S1 S 0.34649 0.53060 0.72425 1.00000
  S2 S 0.57418 0.56806 0.34554 1.00000
  S3 S 0.90200 0.57294 0.61373 1.00000
  S4 S 0.07996 0.44315 0.41719 1.00000
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