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KSbS2

Alexandria ALEX

Alex-ID: agm002181787 · Space group: C2/c (#15)

Basic Information

Formula
KSbS2
Alex-ID
agm002181787
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
248.65
ų
Cell a
6.4783
Å
Cell b
6.4800
Å
Cell c
7.6247
Å
α angle
67.50
°
β angle
58.61
°
γ angle
86.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSbS2
Sb
2.00 · 25.0%
K
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0772
eV/atom
Corrected total energy
-35.5763
eV
Raw total energy
-32.9224
eV

Electronic Structure

Indirect band gap
1.7669
eV
Direct band gap
1.8806
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

KSbS2

Computed at

2018-06-01 03:40:31

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: agm002181787).

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 agm002181787
data_agm002181787
_cell_length_a     6.47830
_cell_length_b     6.47997
_cell_length_c     7.62470
_cell_angle_alpha  67.50208
_cell_angle_beta   58.61134
_cell_angle_gamma  86.37660
_cell_volume       248.65400
_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 0.16435 0.41430 0.75001 1.00000
  Sb2 Sb 0.83565 0.58570 0.24999 1.00000
  K1 K 0.39234 0.14224 0.24999 1.00000
  K2 K 0.60766 0.85776 0.75001 1.00000
  S1 S 0.90674 0.21979 0.22020 1.00000
  S2 S 0.43984 0.62677 0.27989 1.00000
  S3 S 0.09326 0.78021 0.77980 1.00000
  S4 S 0.56016 0.37323 0.72011 1.00000
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