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K2NaSnI5

Alexandria ALEX

Alex-ID: agm005155599 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2NaSnI5
Alex-ID
agm005155599
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
796.01
ų
Cell a
4.8767
Å
Cell b
10.3920
Å
Cell c
16.1580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaSnI5
K
4.00 · 22.2%
Na
2.00 · 11.1%
Sn
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-1.0635
eV/atom
Corrected total energy
-49.6969
eV
Raw total energy
-49.6969
eV

Electronic Structure

Indirect band gap
2.0963
eV
Direct band gap
2.1002
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Na2SnI4 K6SnI8 SnI2

Computed at

2023-01-16 12:03:23.902267

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: agm005155599).

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 agm005155599
data_agm005155599
_cell_length_a     4.87672
_cell_length_b     10.39196
_cell_length_c     16.15802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.57036
_cell_volume       796.00680
_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 0.85351 0.70703 0.80242 1.00000
  K2 K 0.10364 0.20728 0.65535 1.00000
  K3 K 0.14649 0.29297 0.30242 1.00000
  K4 K 0.89636 0.79272 0.15535 1.00000
  Na1 Na 0.77876 0.55753 0.53623 1.00000
  Na2 Na 0.22124 0.44247 0.03623 1.00000
  Sn1 Sn 0.54080 0.08161 0.94551 1.00000
  Sn2 Sn 0.45920 0.91839 0.44551 1.00000
  I1 I 0.37688 0.75375 0.98604 1.00000
  I2 I 0.68717 0.37435 0.90091 1.00000
  I3 I 0.49854 0.99708 0.76115 1.00000
  I4 I 0.27368 0.54736 0.67170 1.00000
  I5 I 0.93933 0.87866 0.56466 1.00000
  I6 I 0.62312 0.24625 0.48604 1.00000
  I7 I 0.31283 0.62565 0.40091 1.00000
  I8 I 0.50146 0.00292 0.26115 1.00000
  I9 I 0.72632 0.45264 0.17170 1.00000
  I10 I 0.06067 0.12134 0.06466 1.00000
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