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K2Sn(IBr)2

Alexandria ALEX

Alex-ID: agm004540930 · Space group: C2/m (#12)

Basic Information

Formula
K2Sn(IBr)2
Alex-ID
agm004540930
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.23
ų
Cell a
4.6360
Å
Cell b
9.1009
Å
Cell c
8.7228
Å
α angle
56.82
°
β angle
74.59
°
γ angle
75.24
°

Composition

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

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-1.1774
eV/atom
Corrected total energy
-20.8949
eV
Raw total energy
-20.8949
eV

Electronic Structure

Indirect band gap
2.1716
eV
Direct band gap
2.2939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

SnI2 KBr

Computed at

2022-06-22 04:37:22.315369

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: agm004540930).

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 agm004540930
data_agm004540930
_cell_length_a     4.63599
_cell_length_b     9.10093
_cell_length_c     8.72279
_cell_angle_alpha  56.82451
_cell_angle_beta   74.58906
_cell_angle_gamma  75.24427
_cell_volume       294.22924
_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 0.15797 0.39335 0.29070 1.00000
  K2 K 0.84203 0.60665 0.70930 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.52645 0.24079 0.70631 1.00000
  I2 I 0.47355 0.75921 0.29369 1.00000
  Br1 Br 0.19252 0.75038 0.86459 1.00000
  Br2 Br 0.80748 0.24962 0.13541 1.00000
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