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KS12

Alexandria ALEX

Alex-ID: agm030203363 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KS12
Alex-ID
agm030203363
Elements
2
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
1,011.29
ų
Cell a
12.5839
Å
Cell b
6.5847
Å
Cell c
12.2817
Å
α angle
96.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KS12
K
2.00 · 7.7%
S
24.00 · 92.3%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.6960
eV/atom
Corrected total energy
-119.3579
eV
Raw total energy
-103.4348
eV

Electronic Structure

Indirect band gap
0.3562
eV
Direct band gap
0.4553
eV
DOS at Fermi level
1.0052
Total magnetisation
2.0951
μB

Additional Information

Prototype ID

AB12_35_spg4

Decomposition

KS12

Computed at

2024-09-13 13:08:00.348673

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: agm030203363).

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 agm030203363
data_agm030203363
_cell_length_a     12.58387
_cell_length_b     6.58469
_cell_length_c     12.28167
_cell_angle_alpha  96.41716
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1011.29282
_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 0.82832 0.20170 0.93373 1.00000
  K2 K 0.32832 0.79830 0.06627 1.00000
  S1 S 0.72783 0.75507 0.73947 1.00000
  S2 S 0.22783 0.24493 0.26053 1.00000
  S3 S 0.78295 0.25169 0.68111 1.00000
  S4 S 0.03043 0.38167 0.43504 1.00000
  S5 S 0.28295 0.74831 0.31889 1.00000
  S6 S 0.53043 0.61833 0.56496 1.00000
  S7 S 0.88146 0.11637 0.24290 1.00000
  S8 S 0.26410 0.67404 0.78651 1.00000
  S9 S 0.38146 0.88363 0.75710 1.00000
  S10 S 0.76410 0.32596 0.21349 1.00000
  S11 S 0.84508 0.71567 0.97876 1.00000
  S12 S 0.08192 0.93378 0.94298 1.00000
  S13 S 0.34508 0.28433 0.02124 1.00000
  S14 S 0.58192 0.06622 0.05702 1.00000
  S15 S 0.00107 0.71038 0.01658 1.00000
  S16 S 0.11896 0.81769 0.78123 1.00000
  S17 S 0.91489 0.15901 0.40842 1.00000
  S18 S 0.67491 0.76770 0.58198 1.00000
  S19 S 0.34673 0.47967 0.27756 1.00000
  S20 S 0.50107 0.28962 0.98342 1.00000
  S21 S 0.61896 0.18231 0.21877 1.00000
  S22 S 0.41489 0.84099 0.59158 1.00000
  S23 S 0.17491 0.23230 0.41802 1.00000
  S24 S 0.84673 0.52033 0.72244 1.00000
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