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K2SbCl6

Alexandria ALEX

Alex-ID: agm017156448 · Space group: P2_1/c (#14)

Basic Information

Formula
K2SbCl6
Alex-ID
agm017156448
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
572.77
ų
Cell a
7.3014
Å
Cell b
7.7729
Å
Cell c
12.3089
Å
α angle
90.00
°
β angle
124.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SbCl6
K
4.00 · 22.2%
Sb
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-1.7152
eV/atom
Corrected total energy
-58.5725
eV
Raw total energy
-58.5725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.2716
Total magnetisation
0.0105
μB

Additional Information

Prototype ID

AB2C6_479_spg14

Decomposition

KSbCl6 K3SbCl6

Computed at

2025-01-04 03:05:49

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: agm017156448).

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 agm017156448
data_agm017156448
_cell_length_a     7.30145
_cell_length_b     7.77288
_cell_length_c     12.30886
_cell_angle_alpha  90.00000
_cell_angle_beta   124.92275
_cell_angle_gamma  90.00000
_cell_volume       572.77295
_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 0.22935 0.42272 0.24927 1.00000
  K2 K 0.77065 0.92272 0.25073 1.00000
  K3 K 0.22935 0.07728 0.74927 1.00000
  K4 K 0.77065 0.57728 0.75073 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.66288 0.98437 0.74531 1.00000
  Cl2 Cl 0.28289 0.72335 0.46217 1.00000
  Cl3 Cl 0.82747 0.67887 0.04151 1.00000
  Cl4 Cl 0.17253 0.17887 0.45849 1.00000
  Cl5 Cl 0.71711 0.22335 0.03783 1.00000
  Cl6 Cl 0.33712 0.48437 0.75469 1.00000
  Cl7 Cl 0.33712 0.01563 0.25469 1.00000
  Cl8 Cl 0.71711 0.27665 0.53783 1.00000
  Cl9 Cl 0.17253 0.32113 0.95849 1.00000
  Cl10 Cl 0.82747 0.82113 0.54151 1.00000
  Cl11 Cl 0.28289 0.77665 0.96217 1.00000
  Cl12 Cl 0.66288 0.51563 0.24531 1.00000
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