Navigation

HEAS Data Platform · Materials Science Database

KBiS2

Alexandria ALEX

Alex-ID: agm002181760 · Space group: P2_1/c (#14)

Basic Information

Formula
KBiS2
Alex-ID
agm002181760
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
510.91
ų
Cell a
7.5814
Å
Cell b
8.8610
Å
Cell c
8.0233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBiS2
S
8.00 · 50.0%
K
4.00 · 25.0%
Bi
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-1.0560
eV/atom
Corrected total energy
-69.8485
eV
Raw total energy
-64.5409
eV

Electronic Structure

Indirect band gap
1.5602
eV
Direct band gap
1.7567
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_227_spg14

Decomposition

KBiS2

Computed at

2018-05-03 00:54:21

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: agm002181760).

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 agm002181760
data_agm002181760
_cell_length_a     7.58143
_cell_length_b     8.86102
_cell_length_c     8.02327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.57847
_cell_volume       510.90922
_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 0.53654 0.15852 0.71304 1.00000
  S2 S 0.96346 0.84148 0.21304 1.00000
  S3 S 0.46346 0.84148 0.28696 1.00000
  S4 S 0.03654 0.15852 0.78696 1.00000
  S5 S 0.77119 0.36906 0.12179 1.00000
  S6 S 0.72881 0.63094 0.62179 1.00000
  S7 S 0.22881 0.63094 0.87821 1.00000
  S8 S 0.27119 0.36906 0.37821 1.00000
  K1 K 0.16827 0.87484 0.59737 1.00000
  K2 K 0.33173 0.12516 0.09737 1.00000
  K3 K 0.83173 0.12516 0.40263 1.00000
  K4 K 0.66827 0.87484 0.90263 1.00000
  Bi1 Bi 0.86703 0.37917 0.81189 1.00000
  Bi2 Bi 0.63297 0.62083 0.31189 1.00000
  Bi3 Bi 0.13297 0.62083 0.18811 1.00000
  Bi4 Bi 0.36703 0.37917 0.68811 1.00000
Get direct link