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K2CuSnI5

Alexandria ALEX

Alex-ID: agm005155265 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2CuSnI5
Alex-ID
agm005155265
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
719.61
ų
Cell a
4.5937
Å
Cell b
10.6519
Å
Cell c
15.0606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CuSnI5
K
4.00 · 22.2%
Cu
2.00 · 11.1%
Sn
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.8426
eV/atom
Corrected total energy
-51.4033
eV
Raw total energy
-51.4033
eV

Electronic Structure

Indirect band gap
1.4443
eV
Direct band gap
1.4466
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Cu3I4 K6SnI8 Cu SnI2

Computed at

2023-01-08 03:30:23.482849

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: agm005155265).

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 agm005155265
data_agm005155265
_cell_length_a     4.59374
_cell_length_b     10.65191
_cell_length_c     15.06060
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.45248
_cell_volume       719.61044
_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 0.88396 0.76792 0.83878 1.00000
  K2 K 0.11476 0.22953 0.69059 1.00000
  K3 K 0.11604 0.23208 0.33878 1.00000
  K4 K 0.88524 0.77047 0.19059 1.00000
  Cu1 Cu 0.56092 0.12184 0.92228 1.00000
  Cu2 Cu 0.43908 0.87816 0.42228 1.00000
  Sn1 Sn 0.80279 0.60558 0.52708 1.00000
  Sn2 Sn 0.19721 0.39442 0.02708 1.00000
  I1 I 0.34785 0.69570 0.01462 1.00000
  I2 I 0.69091 0.38182 0.87562 1.00000
  I3 I 0.50109 0.00218 0.76981 1.00000
  I4 I 0.29601 0.59202 0.67552 1.00000
  I5 I 0.95821 0.91642 0.50966 1.00000
  I6 I 0.65215 0.30430 0.51462 1.00000
  I7 I 0.30909 0.61818 0.37562 1.00000
  I8 I 0.49891 0.99782 0.26981 1.00000
  I9 I 0.70399 0.40798 0.17552 1.00000
  I10 I 0.04179 0.08358 0.00966 1.00000
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