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HEAS Data Platform · Materials Science Database

K3B3S10

Alexandria ALEX

Alex-ID: agm008528892 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K3B3S10
Alex-ID
agm008528892
Elements
3
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
800.64
ų
Cell a
7.1217
Å
Cell b
8.9016
Å
Cell c
13.3347
Å
α angle
103.89
°
β angle
95.85
°
γ angle
99.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3B3S10
K
6.00 · 18.8%
B
6.00 · 18.8%
S
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.0828
eV/atom
Corrected total energy
-163.8756
eV
Raw total energy
-150.6064
eV

Electronic Structure

Indirect band gap
2.3964
eV
Direct band gap
2.4249
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_11_spg2

Decomposition

K2B2S7 KBS2

Computed at

2024-11-01 16:35:30.300810

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: agm008528892).

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 agm008528892
data_agm008528892
_cell_length_a     7.12169
_cell_length_b     8.90156
_cell_length_c     13.33474
_cell_angle_alpha  103.88508
_cell_angle_beta   95.84714
_cell_angle_gamma  99.45166
_cell_volume       800.64359
_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 0.66391 0.78051 0.51187 1.00000
  K2 K 0.33609 0.21949 0.48813 1.00000
  K3 K 0.27667 0.40140 0.85177 1.00000
  K4 K 0.72333 0.59860 0.14823 1.00000
  K5 K 0.03271 0.80671 0.80831 1.00000
  K6 K 0.96729 0.19329 0.19169 1.00000
  B1 B 0.61851 0.08774 0.90697 1.00000
  B2 B 0.38149 0.91226 0.09303 1.00000
  B3 B 0.77026 0.22935 0.74498 1.00000
  B4 B 0.22974 0.77065 0.25502 1.00000
  B5 B 0.91194 0.38365 0.58569 1.00000
  B6 B 0.08806 0.61635 0.41431 1.00000
  S1 S 0.67060 0.89054 0.92471 1.00000
  S2 S 0.32940 0.10946 0.07529 1.00000
  S3 S 0.57939 0.22627 0.03478 1.00000
  S4 S 0.42061 0.77373 0.96522 1.00000
  S5 S 0.40287 0.07194 0.80230 1.00000
  S6 S 0.59713 0.92806 0.19770 1.00000
  S7 S 0.85739 0.18047 0.87289 1.00000
  S8 S 0.14261 0.81953 0.12711 1.00000
  S9 S 0.54733 0.07626 0.67485 1.00000
  S10 S 0.45267 0.92374 0.32515 1.00000
  S11 S 0.74013 0.44511 0.78628 1.00000
  S12 S 0.25987 0.55489 0.21372 1.00000
  S13 S 0.94566 0.20993 0.64321 1.00000
  S14 S 0.05434 0.79007 0.35679 1.00000
  S15 S 0.70546 0.48126 0.63675 1.00000
  S16 S 0.29454 0.51874 0.36325 1.00000
  S17 S 0.84418 0.29085 0.43834 1.00000
  S18 S 0.15582 0.70915 0.56166 1.00000
  S19 S 0.16201 0.51646 0.62759 1.00000
  S20 S 0.83799 0.48354 0.37241 1.00000
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