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K2Bi(BS3)2

Alexandria ALEX

Alex-ID: agm004577985 · Space group: C2/m (#12)

Basic Information

Formula
K2Bi(BS3)2
Alex-ID
agm004577985
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.46
ų
Cell a
6.5605
Å
Cell b
6.2238
Å
Cell c
8.7710
Å
α angle
108.03
°
β angle
90.00
°
γ angle
121.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Bi(BS3)2
K
2.00 · 18.2%
Bi
1.00 · 9.1%
B
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1392
eV/atom
Formation energy
-0.9516
eV/atom
Corrected total energy
-54.6725
eV
Raw total energy
-50.6918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
2.7526
Total magnetisation
0.1959
μB

Additional Information

Prototype ID

AB2C2D6_238_spg12

Decomposition

KBS2 K2B2S7 Bi2S3

Computed at

2022-06-23 06:19:31.563248

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: agm004577985).

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 agm004577985
data_agm004577985
_cell_length_a     6.56048
_cell_length_b     6.22380
_cell_length_c     8.77102
_cell_angle_alpha  108.02644
_cell_angle_beta   90.00000
_cell_angle_gamma  121.80621
_cell_volume       283.45653
_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 0.68944 0.37889 0.13141 1.00000
  K2 K 0.31056 0.62111 0.86859 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  B1 B 0.94572 0.89144 0.68867 1.00000
  B2 B 0.05428 0.10856 0.31133 1.00000
  S1 S 0.77941 0.55882 0.52194 1.00000
  S2 S 0.20735 0.93758 0.23073 1.00000
  S3 S 0.26978 0.06242 0.76927 1.00000
  S4 S 0.79265 0.06242 0.76927 1.00000
  S5 S 0.73022 0.93758 0.23073 1.00000
  S6 S 0.22059 0.44118 0.47806 1.00000
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