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KB2(PS3)2

Alexandria ALEX

Alex-ID: agm004575465 · Space group: C2/m (#12)

Basic Information

Formula
KB2(PS3)2
Alex-ID
agm004575465
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.17
ų
Cell a
5.8595
Å
Cell b
8.3065
Å
Cell c
12.4936
Å
α angle
142.84
°
β angle
90.03
°
γ angle
69.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KB2(PS3)2
K
1.00 · 9.1%
B
2.00 · 18.2%
P
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2218
eV/atom
Formation energy
-0.6538
eV/atom
Corrected total energy
-57.2329
eV
Raw total energy
-53.2521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_285_spg12

Decomposition

K3P4S9 BPS4 B2S3 BP

Computed at

2022-06-23 06:14:42.536210

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: agm004575465).

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 agm004575465
data_agm004575465
_cell_length_a     5.85950
_cell_length_b     8.30650
_cell_length_c     12.49357
_cell_angle_alpha  142.84316
_cell_angle_beta   90.03232
_cell_angle_gamma  69.32150
_cell_volume       298.17045
_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 0.50000 0.00000 0.50000 1.00000
  B1 B 0.85055 0.29898 0.68369 1.00000
  B2 B 0.14945 0.70102 0.31631 1.00000
  P1 P 0.13563 0.72868 0.84205 1.00000
  P2 P 0.86437 0.27132 0.15795 1.00000
  S1 S 0.45014 0.63081 0.90527 1.00000
  S2 S 0.08065 0.36927 0.09475 1.00000
  S3 S 0.04886 0.90252 0.55896 1.00000
  S4 S 0.91935 0.63073 0.90525 1.00000
  S5 S 0.95114 0.09748 0.44104 1.00000
  S6 S 0.54986 0.36919 0.09473 1.00000
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