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KSrBiS3

Alexandria ALEX

Alex-ID: agm056507136 · Space group: P2_1/m (#11)

Basic Information

Formula
KSrBiS3
Alex-ID
agm056507136
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
338.26
ų
Cell a
7.3795
Å
Cell b
4.2096
Å
Cell c
10.8887
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrBiS3
K
2.00 · 16.7%
Sr
2.00 · 16.7%
Bi
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.5697
eV/atom
Corrected total energy
-56.9469
eV
Raw total energy
-52.9662
eV

Electronic Structure

Indirect band gap
2.0503
eV
Direct band gap
2.2195
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_47_spg11

Decomposition

KBiS2 SrS

Computed at

2024-11-27 10:59:57.296819

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: agm056507136).

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 agm056507136
data_agm056507136
_cell_length_a     7.37952
_cell_length_b     4.20961
_cell_length_c     10.88874
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99601
_cell_angle_gamma  90.00000
_cell_volume       338.25821
_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 0.24880 0.25000 0.99923 1.00000
  K2 K 0.75120 0.75000 0.00077 1.00000
  Sr1 Sr 0.58542 0.25000 0.33997 1.00000
  Sr2 Sr 0.41458 0.75000 0.66003 1.00000
  Bi1 Bi 0.90185 0.25000 0.67062 1.00000
  Bi2 Bi 0.09815 0.75000 0.32938 1.00000
  S1 S 0.06748 0.75000 0.80162 1.00000
  S2 S 0.93252 0.25000 0.19838 1.00000
  S3 S 0.59870 0.25000 0.80523 1.00000
  S4 S 0.40130 0.75000 0.19477 1.00000
  S5 S 0.75425 0.75000 0.50550 1.00000
  S6 S 0.24575 0.25000 0.49450 1.00000
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