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K2LiSnI5

Alexandria ALEX

Alex-ID: agm005155582 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2LiSnI5
Alex-ID
agm005155582
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
770.20
ų
Cell a
4.8558
Å
Cell b
10.3576
Å
Cell c
15.7527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiSnI5
K
4.00 · 22.2%
Li
2.00 · 11.1%
Sn
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-1.0381
eV/atom
Corrected total energy
-50.4283
eV
Raw total energy
-50.4282
eV

Electronic Structure

Indirect band gap
2.1765
eV
Direct band gap
2.1765
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_198_spg36

Decomposition

K6SnI8 LiI SnI2

Computed at

2023-01-09 13:31:05.826540

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: agm005155582).

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 agm005155582
data_agm005155582
_cell_length_a     4.85582
_cell_length_b     10.35756
_cell_length_c     15.75269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.55682
_cell_volume       770.19911
_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 0.84500 0.69000 0.82118 1.00000
  K2 K 0.09826 0.19652 0.67419 1.00000
  K3 K 0.15500 0.31000 0.32118 1.00000
  K4 K 0.90174 0.80348 0.17419 1.00000
  Li1 Li 0.76758 0.53516 0.57197 1.00000
  Li2 Li 0.23242 0.46484 0.07197 1.00000
  Sn1 Sn 0.53816 0.07632 0.93753 1.00000
  Sn2 Sn 0.46184 0.92368 0.43753 1.00000
  I1 I 0.36180 0.72361 0.99995 1.00000
  I2 I 0.66550 0.33100 0.84703 1.00000
  I3 I 0.47439 0.94879 0.75806 1.00000
  I4 I 0.27254 0.54508 0.66332 1.00000
  I5 I 0.91958 0.83916 0.55075 1.00000
  I6 I 0.63820 0.27639 0.49995 1.00000
  I7 I 0.33450 0.66900 0.34703 1.00000
  I8 I 0.52561 0.05121 0.25806 1.00000
  I9 I 0.72746 0.45492 0.16332 1.00000
  I10 I 0.08042 0.16084 0.05075 1.00000
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