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KSbS2

Alexandria ALEX

Alex-ID: agm002181788 · Space group: P2_1/c (#14)

Basic Information

Formula
KSbS2
Alex-ID
agm002181788
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
489.14
ų
Cell a
7.2492
Å
Cell b
6.9784
Å
Cell c
10.2481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSbS2
Sb
4.00 · 25.0%
K
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-1.0269
eV/atom
Corrected total energy
-70.3478
eV
Raw total energy
-65.0401
eV

Electronic Structure

Indirect band gap
1.8117
eV
Direct band gap
1.9003
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_149_spg14

Decomposition

KSbS2

Computed at

2018-05-04 00:38:16

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: agm002181788).

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 agm002181788
data_agm002181788
_cell_length_a     7.24916
_cell_length_b     6.97839
_cell_length_c     10.24814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.35116
_cell_volume       489.13904
_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
  Sb1 Sb 0.90071 0.93099 0.17571 1.00000
  Sb2 Sb 0.09929 0.06901 0.82429 1.00000
  Sb3 Sb 0.40071 0.93099 0.32429 1.00000
  Sb4 Sb 0.59929 0.06901 0.67571 1.00000
  K1 K 0.20193 0.36549 0.47925 1.00000
  K2 K 0.70193 0.36549 0.02075 1.00000
  K3 K 0.79807 0.63451 0.52075 1.00000
  K4 K 0.29807 0.63451 0.97925 1.00000
  S1 S 0.45907 0.33453 0.73044 1.00000
  S2 S 0.04093 0.66547 0.23044 1.00000
  S3 S 0.26315 0.84429 0.54266 1.00000
  S4 S 0.23685 0.15571 0.04266 1.00000
  S5 S 0.95907 0.33453 0.76956 1.00000
  S6 S 0.54093 0.66547 0.26956 1.00000
  S7 S 0.76315 0.84429 0.95734 1.00000
  S8 S 0.73685 0.15571 0.45734 1.00000
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