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KSbCl3

Alexandria ALEX

Alex-ID: agm005751571 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KSbCl3
Alex-ID
agm005751571
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
690.94
ų
Cell a
7.5497
Å
Cell b
8.2253
Å
Cell c
12.1372
Å
α angle
113.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSbCl3
K
4.00 · 20.0%
Sb
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-1.5515
eV/atom
Corrected total energy
-66.9739
eV
Raw total energy
-66.9739
eV

Electronic Structure

Indirect band gap
1.5616
eV
Direct band gap
1.5673
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7544_spg14

Decomposition

K3Sb2Cl9 Sb

Computed at

2023-07-03 09:23:17.565676

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: agm005751571).

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 agm005751571
data_agm005751571
_cell_length_a     7.54965
_cell_length_b     8.22533
_cell_length_c     12.13722
_cell_angle_alpha  113.54776
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       690.93880
_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 0.11305 0.54069 0.18219 1.00000
  K2 K 0.88695 0.45931 0.81781 1.00000
  K3 K 0.61305 0.95931 0.31781 1.00000
  K4 K 0.38695 0.04069 0.68219 1.00000
  Sb1 Sb 0.80373 0.53712 0.48800 1.00000
  Sb2 Sb 0.19627 0.46288 0.51200 1.00000
  Sb3 Sb 0.30373 0.96288 0.01200 1.00000
  Sb4 Sb 0.69627 0.03712 0.98800 1.00000
  Cl1 Cl 0.81310 0.30735 0.28200 1.00000
  Cl2 Cl 0.18690 0.69265 0.71800 1.00000
  Cl3 Cl 0.31310 0.19265 0.21800 1.00000
  Cl4 Cl 0.68690 0.80735 0.78200 1.00000
  Cl5 Cl 0.35178 0.70360 0.43583 1.00000
  Cl6 Cl 0.64822 0.29640 0.56417 1.00000
  Cl7 Cl 0.85178 0.79640 0.06417 1.00000
  Cl8 Cl 0.14822 0.20360 0.93583 1.00000
  Cl9 Cl 0.89255 0.77193 0.41007 1.00000
  Cl10 Cl 0.10745 0.22807 0.58993 1.00000
  Cl11 Cl 0.39255 0.72807 0.08993 1.00000
  Cl12 Cl 0.60745 0.27193 0.91007 1.00000
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