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K4Sn3Br10

Alexandria ALEX

Alex-ID: agm005584576 · Space group: I4/mmm (#139)

Basic Information

Formula
K4Sn3Br10
Alex-ID
agm005584576
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
687.34
ų
Cell a
5.8669
Å
Cell b
5.8669
Å
Cell c
20.3954
Å
α angle
98.27
°
β angle
98.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Sn3Br10
K
4.00 · 23.5%
Sn
3.00 · 17.6%
Br
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-1.1927
eV/atom
Corrected total energy
-53.4223
eV
Raw total energy
-53.4223
eV

Electronic Structure

Indirect band gap
0.8197
eV
Direct band gap
0.8197
eV
DOS at Fermi level
-0.0180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C10_3_spg139

Decomposition

K6SnBr8 KSnBr3

Computed at

2023-06-09 01:40:57.463524

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: agm005584576).

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 agm005584576
data_agm005584576
_cell_length_a     5.86688
_cell_length_b     5.86687
_cell_length_c     20.39540
_cell_angle_alpha  98.26945
_cell_angle_beta   98.26945
_cell_angle_gamma  90.00000
_cell_volume       687.33866
_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 0.56412 0.56412 0.12823 1.00000
  K2 K 0.43588 0.43588 0.87177 1.00000
  K3 K 0.30184 0.30184 0.60368 1.00000
  K4 K 0.69816 0.69816 0.39632 1.00000
  Sn1 Sn 0.15053 0.15053 0.30105 1.00000
  Sn2 Sn 0.84947 0.84947 0.69895 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.14831 0.64831 0.29662 1.00000
  Br2 Br 0.07291 0.07291 0.14583 1.00000
  Br3 Br 0.64831 0.14831 0.29662 1.00000
  Br4 Br 0.85169 0.35169 0.70338 1.00000
  Br5 Br 0.35169 0.85169 0.70338 1.00000
  Br6 Br 0.92709 0.92709 0.85417 1.00000
  Br7 Br 0.22075 0.22075 0.44150 1.00000
  Br8 Br 0.77925 0.77925 0.55850 1.00000
  Br9 Br 0.00000 0.50000 0.00000 1.00000
  Br10 Br 0.50000 0.00000 0.00000 1.00000
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