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K2Sn(BrCl)2

Alexandria ALEX

Alex-ID: agm004540933 · Space group: C2/m (#12)

Basic Information

Formula
K2Sn(BrCl)2
Alex-ID
agm004540933
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.03
ų
Cell a
4.3788
Å
Cell b
7.9410
Å
Cell c
8.6529
Å
α angle
59.26
°
β angle
75.13
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sn(BrCl)2
K
2.00 · 28.6%
Sn
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.5957
eV/atom
Corrected total energy
-23.2304
eV
Raw total energy
-23.2304
eV

Electronic Structure

Indirect band gap
2.5001
eV
Direct band gap
2.6101
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

K6SnCl8 KSnCl3 KSnBr3

Computed at

2022-06-22 02:02:53.137242

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: agm004540933).

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 agm004540933
data_agm004540933
_cell_length_a     4.37880
_cell_length_b     7.94097
_cell_length_c     8.65295
_cell_angle_alpha  59.26382
_cell_angle_beta   75.12882
_cell_angle_gamma  89.74241
_cell_volume       247.02980
_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 0.15630 0.70135 0.68539 1.00000
  K2 K 0.84370 0.29865 0.31461 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.52209 0.29376 0.95152 1.00000
  Br2 Br 0.47791 0.70624 0.04848 1.00000
  Cl1 Cl 0.19210 0.13654 0.61587 1.00000
  Cl2 Cl 0.80790 0.86346 0.38413 1.00000
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