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KBiS2

Alexandria ALEX

Alex-ID: agm002181759 · Space group: C2/c (#15)

Basic Information

Formula
KBiS2
Alex-ID
agm002181759
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.51
ų
Cell a
6.3868
Å
Cell b
6.3870
Å
Cell c
7.2403
Å
α angle
68.35
°
β angle
68.35
°
γ angle
92.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBiS2
S
4.00 · 50.0%
K
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-1.0922
eV/atom
Corrected total energy
-35.2139
eV
Raw total energy
-32.5600
eV

Electronic Structure

Indirect band gap
1.7699
eV
Direct band gap
1.8865
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

KBiS2

Computed at

2018-06-01 03:22:42

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: agm002181759).

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 agm002181759
data_agm002181759
_cell_length_a     6.38679
_cell_length_b     6.38701
_cell_length_c     7.24034
_cell_angle_alpha  68.35291
_cell_angle_beta   68.34867
_cell_angle_gamma  92.55649
_cell_volume       249.50834
_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
  S1 S 0.25894 0.31958 0.46844 1.00000
  S2 S 0.06958 0.50892 0.96847 1.00000
  S3 S 0.68040 0.74108 0.53153 1.00000
  S4 S 0.49104 0.93042 0.03156 1.00000
  K1 K 0.00605 0.99395 0.99999 1.00000
  K2 K 0.74393 0.25605 0.50001 1.00000
  Bi1 Bi 0.45819 0.54186 0.99998 1.00000
  Bi2 Bi 0.29180 0.70813 0.50002 1.00000
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