Navigation

HEAS Data Platform · Materials Science Database

KBi5S8

Alexandria ALEX

Alex-ID: agm006116002 · Space group: Cm (#8)

Basic Information

Formula
KBi5S8
Alex-ID
agm006116002
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
429.12
ų
Cell a
4.0655
Å
Cell b
10.3619
Å
Cell c
10.8121
Å
α angle
106.11
°
β angle
100.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBi5S8
K
1.00 · 7.1%
Bi
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.8433
eV/atom
Corrected total energy
-65.3323
eV
Raw total energy
-60.0247
eV

Electronic Structure

Indirect band gap
1.0140
eV
Direct band gap
1.2573
eV
DOS at Fermi level
-0.0176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_145_spg8

Decomposition

K2Bi8S13 Bi2S3

Computed at

2023-08-11 08:52:16.917852

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: agm006116002).

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 agm006116002
data_agm006116002
_cell_length_a     4.06547
_cell_length_b     10.36194
_cell_length_c     10.81206
_cell_angle_alpha  106.10994
_cell_angle_beta   100.83647
_cell_angle_gamma  90.00000
_cell_volume       429.12429
_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 0.52793 0.42264 0.05585 1.00000
  Bi1 Bi 0.28690 0.66837 0.57381 1.00000
  Bi2 Bi 0.70465 0.33958 0.40931 1.00000
  Bi3 Bi 0.34501 0.05157 0.69003 1.00000
  Bi4 Bi 0.65512 0.96334 0.31023 1.00000
  Bi5 Bi 0.99807 0.99679 0.99614 1.00000
  S1 S 0.23319 0.16382 0.46638 1.00000
  S2 S 0.76668 0.86563 0.53336 1.00000
  S3 S 0.16117 0.48055 0.32234 1.00000
  S4 S 0.82546 0.52999 0.65092 1.00000
  S5 S 0.08094 0.81843 0.16188 1.00000
  S6 S 0.92603 0.19272 0.85206 1.00000
  S7 S 0.41342 0.85892 0.82684 1.00000
  S8 S 0.57543 0.14765 0.15087 1.00000
Get direct link