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Cs2KSn2Br7

Alexandria ALEX

Alex-ID: agm004590983 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2KSn2Br7
Alex-ID
agm004590983
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
511.44
ų
Cell a
5.8668
Å
Cell b
5.8668
Å
Cell c
15.4310
Å
α angle
79.00
°
β angle
79.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KSn2Br7
Cs
2.00 · 16.7%
K
1.00 · 8.3%
Sn
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-1.2763
eV/atom
Corrected total energy
-37.8468
eV
Raw total energy
-37.8468
eV

Electronic Structure

Indirect band gap
1.0789
eV
Direct band gap
1.0789
eV
DOS at Fermi level
-0.0031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

CsSnBr3 KBr

Computed at

2022-06-25 13:01:05.476542

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: agm004590983).

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 agm004590983
data_agm004590983
_cell_length_a     5.86681
_cell_length_b     5.86681
_cell_length_c     15.43099
_cell_angle_alpha  79.00327
_cell_angle_beta   79.00327
_cell_angle_gamma  89.99945
_cell_volume       511.43626
_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
  Cs1 Cs 0.81758 0.81758 0.35980 1.00000
  Cs2 Cs 0.18242 0.18242 0.64020 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.59977 0.59977 0.80059 1.00000
  Sn2 Sn 0.40023 0.40023 0.19941 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.30365 0.30365 0.39683 1.00000
  Br3 Br 0.69635 0.69635 0.60317 1.00000
  Br4 Br 0.90525 0.40518 0.18871 1.00000
  Br5 Br 0.40518 0.90525 0.18871 1.00000
  Br6 Br 0.59482 0.09475 0.81129 1.00000
  Br7 Br 0.09475 0.59482 0.81129 1.00000
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