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K2LiSnBr5

Alexandria ALEX

Alex-ID: agm005151306 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2LiSnBr5
Alex-ID
agm005151306
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
622.78
ų
Cell a
4.5627
Å
Cell b
9.7061
Å
Cell c
14.4679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiSnBr5
K
4.00 · 22.2%
Li
2.00 · 11.1%
Sn
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-1.3250
eV/atom
Corrected total energy
-56.8211
eV
Raw total energy
-56.8211
eV

Electronic Structure

Indirect band gap
2.4971
eV
Direct band gap
2.4971
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_221_spg36

Decomposition

K6SnBr8 KSnBr3 LiBr

Computed at

2023-01-09 13:07:19.908045

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: agm005151306).

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 agm005151306
data_agm005151306
_cell_length_a     4.56272
_cell_length_b     9.70615
_cell_length_c     14.46786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.59415
_cell_volume       622.78017
_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 0.84456 0.68913 0.81734 1.00000
  K2 K 0.09919 0.19839 0.67286 1.00000
  K3 K 0.15544 0.31087 0.31734 1.00000
  K4 K 0.90081 0.80161 0.17286 1.00000
  Li1 Li 0.76542 0.53084 0.57226 1.00000
  Li2 Li 0.23458 0.46916 0.07226 1.00000
  Sn1 Sn 0.54106 0.08212 0.94141 1.00000
  Sn2 Sn 0.45894 0.91788 0.44141 1.00000
  Br1 Br 0.35949 0.71897 0.99983 1.00000
  Br2 Br 0.66508 0.33016 0.84760 1.00000
  Br3 Br 0.47745 0.95490 0.75975 1.00000
  Br4 Br 0.27162 0.54324 0.66123 1.00000
  Br5 Br 0.91187 0.82374 0.55170 1.00000
  Br6 Br 0.64051 0.28103 0.49983 1.00000
  Br7 Br 0.33492 0.66984 0.34760 1.00000
  Br8 Br 0.52255 0.04510 0.25975 1.00000
  Br9 Br 0.72838 0.45676 0.16123 1.00000
  Br10 Br 0.08813 0.17626 0.05170 1.00000
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