Navigation

HEAS Data Platform · Materials Science Database

KCrSnCl6

Alexandria ALEX

Alex-ID: agm065697293 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
KCrSnCl6
Alex-ID
agm065697293
Elements
4
Sites
9
Space group
P3 (#143)
Crystal system
trigonal
Volume
262.93
ų
Cell a
6.4995
Å
Cell b
6.8275
Å
Cell c
6.8371
Å
α angle
60.07
°
β angle
89.93
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCrSnCl6
K
1.00 · 11.1%
Cr
1.00 · 11.1%
Sn
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.6704
eV/atom
Corrected total energy
-37.2849
eV
Raw total energy
-37.2849
eV

Electronic Structure

Indirect band gap
1.3936
eV
Direct band gap
1.4699
eV
DOS at Fermi level
-0.0002
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_101_spg1

Decomposition

K3Cr2Cl9 CrCl3 SnCl2

Computed at

2024-12-08 06:34:45

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: agm065697293).

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 agm065697293
data_agm065697293
_cell_length_a     6.49952
_cell_length_b     6.82754
_cell_length_c     6.83714
_cell_angle_alpha  60.06778
_cell_angle_beta   89.92828
_cell_angle_gamma  89.84606
_cell_volume       262.93297
_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 0.93377 0.99962 0.99976 1.00000
  Cr1 Cr 0.50789 0.66663 0.66678 1.00000
  Sn1 Sn 0.45632 0.33316 0.33316 1.00000
  Cl1 Cl 0.30727 0.73349 0.35645 1.00000
  Cl2 Cl 0.72711 0.98245 0.43387 1.00000
  Cl3 Cl 0.72684 0.58192 0.98334 1.00000
  Cl4 Cl 0.72635 0.43251 0.58315 1.00000
  Cl5 Cl 0.30625 0.35771 0.91049 1.00000
  Cl6 Cl 0.30812 0.91245 0.73282 1.00000
Get direct link