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KSeS2

Alexandria ALEX

Alex-ID: agm003612554 · Space group: Cmcm (#63)

Basic Information

Formula
KSeS2
Alex-ID
agm003612554
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
293.59
ų
Cell a
7.5186
Å
Cell b
9.1281
Å
Cell c
7.8772
Å
α angle
100.91
°
β angle
90.21
°
γ angle
144.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSeS2
K
2.00 · 25.0%
Se
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.7363
eV/atom
Corrected total energy
-31.5854
eV
Raw total energy
-28.9316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
2.3972
Total magnetisation
1.8804
μB

Additional Information

Prototype ID

ABC2_5834_spg63

Decomposition

K2Se5 KS3 Se

Computed at

2022-04-15 05:13:39.803296

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: agm003612554).

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 agm003612554
data_agm003612554
_cell_length_a     7.51862
_cell_length_b     9.12807
_cell_length_c     7.87722
_cell_angle_alpha  100.91296
_cell_angle_beta   90.20962
_cell_angle_gamma  144.82213
_cell_volume       293.59250
_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 0.08220 0.33220 0.16440 1.00000
  K2 K 0.91780 0.66780 0.83560 1.00000
  Se1 Se 0.80803 0.05803 0.61607 1.00000
  Se2 Se 0.19197 0.94197 0.38393 1.00000
  S1 S 0.34362 0.86023 0.21392 1.00000
  S2 S 0.87030 0.85369 0.21392 1.00000
  S3 S 0.65638 0.13977 0.78608 1.00000
  S4 S 0.12970 0.14631 0.78608 1.00000
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