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KSCl

Alexandria ALEX

Alex-ID: agm005692846 · Space group: P2_1/c (#14)

Basic Information

Formula
KSCl
Alex-ID
agm005692846
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
441.43
ų
Cell a
4.4475
Å
Cell b
8.8827
Å
Cell c
11.2469
Å
α angle
96.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSCl
K
4.00 · 33.3%
S
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
-1.5107
eV/atom
Corrected total energy
-44.0627
eV
Raw total energy
-41.4089
eV

Electronic Structure

Indirect band gap
0.8880
eV
Direct band gap
0.8882
eV
DOS at Fermi level
-0.1529
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC_8412_spg14

Decomposition

KS14Cl KCl

Computed at

2023-06-18 12:24:55.526138

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: agm005692846).

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 agm005692846
data_agm005692846
_cell_length_a     4.44755
_cell_length_b     8.88266
_cell_length_c     11.24691
_cell_angle_alpha  96.54406
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00002
_cell_volume       441.42598
_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 0.74907 0.39570 0.64111 1.00000
  K2 K 0.24907 0.10430 0.35889 1.00000
  K3 K 0.25093 0.60430 0.35889 1.00000
  K4 K 0.75093 0.89570 0.64111 1.00000
  S1 S 0.41708 0.05199 0.93794 1.00000
  S2 S 0.91708 0.44801 0.06206 1.00000
  S3 S 0.58292 0.94801 0.06206 1.00000
  S4 S 0.08292 0.55199 0.93794 1.00000
  Cl1 Cl 0.74924 0.35345 0.35700 1.00000
  Cl2 Cl 0.24924 0.14655 0.64300 1.00000
  Cl3 Cl 0.25076 0.64655 0.64300 1.00000
  Cl4 Cl 0.75076 0.85345 0.35700 1.00000
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