Navigation

HEAS Data Platform · Materials Science Database

K2SnCl4O

Alexandria ALEX

Alex-ID: agm005254067 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
K2SnCl4O
Alex-ID
agm005254067
Elements
4
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
438.90
ų
Cell a
4.1401
Å
Cell b
8.7136
Å
Cell c
12.1662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnCl4O
K
4.00 · 25.0%
Sn
2.00 · 12.5%
Cl
8.00 · 50.0%
O
2.00 · 12.5%

Energy & Stability

Energy above hull
0.5141
eV/atom
Formation energy
-1.4898
eV/atom
Corrected total energy
-56.1990
eV
Raw total energy
-54.7944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
16.1477
Total magnetisation
2.1651
μB

Additional Information

Prototype ID

ABC2D4_251_spg55

Decomposition

K2SnCl6 KCl SnO2

Computed at

2023-05-07 10:32:12.526480

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: agm005254067).

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 agm005254067
data_agm005254067
_cell_length_a     4.14006
_cell_length_b     8.71363
_cell_length_c     12.16623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       438.89595
_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 0.50000 0.06540 0.64695 1.00000
  K2 K 0.50000 0.43460 0.14695 1.00000
  K3 K 0.50000 0.93460 0.35305 1.00000
  K4 K 0.50000 0.56540 0.85305 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.36482 0.69266 1.00000
  Cl2 Cl 0.00000 0.13518 0.19266 1.00000
  Cl3 Cl 0.00000 0.63518 0.30734 1.00000
  Cl4 Cl 0.00000 0.86482 0.80734 1.00000
  Cl5 Cl 0.50000 0.31807 0.43314 1.00000
  Cl6 Cl 0.50000 0.18193 0.93314 1.00000
  Cl7 Cl 0.50000 0.68193 0.56686 1.00000
  Cl8 Cl 0.50000 0.81807 0.06686 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
Get direct link