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K4B2S5

Alexandria ALEX

Alex-ID: agm005656985 · Space group: Cm (#8)

Basic Information

Formula
K4B2S5
Alex-ID
agm005656985
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
321.90
ų
Cell a
6.4885
Å
Cell b
6.4885
Å
Cell c
8.4800
Å
α angle
77.57
°
β angle
77.57
°
γ angle
69.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4B2S5
K
4.00 · 36.4%
B
2.00 · 18.2%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-1.2263
eV/atom
Corrected total energy
-51.8898
eV
Raw total energy
-48.5725
eV

Electronic Structure

Indirect band gap
2.1008
eV
Direct band gap
2.1155
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_670_spg8

Decomposition

KBS2 K3BS3

Computed at

2023-06-21 10:27:17.426763

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: agm005656985).

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 agm005656985
data_agm005656985
_cell_length_a     6.48849
_cell_length_b     6.48849
_cell_length_c     8.48001
_cell_angle_alpha  77.57320
_cell_angle_beta   77.57318
_cell_angle_gamma  69.07953
_cell_volume       321.89677
_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 0.90775 0.90775 0.12309 1.00000
  K2 K 0.08578 0.08578 0.50589 1.00000
  K3 K 0.34062 0.34062 0.09097 1.00000
  K4 K 0.69512 0.69512 0.83134 1.00000
  B1 B 0.43395 0.43395 0.67455 1.00000
  B2 B 0.55359 0.55359 0.29360 1.00000
  S1 S 0.22986 0.66391 0.76825 1.00000
  S2 S 0.83235 0.40412 0.20444 1.00000
  S3 S 0.40412 0.83235 0.20444 1.00000
  S4 S 0.66391 0.22986 0.76825 1.00000
  S5 S 0.39600 0.39600 0.46394 1.00000
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