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K3Na2SnI6

Alexandria ALEX

Alex-ID: agm004635471 · Space group: C2/m (#12)

Basic Information

Formula
K3Na2SnI6
Alex-ID
agm004635471
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
496.69
ų
Cell a
8.8216
Å
Cell b
8.8216
Å
Cell c
8.1449
Å
α angle
99.66
°
β angle
99.66
°
γ angle
123.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na2SnI6
K
3.00 · 25.0%
Na
2.00 · 16.7%
Sn
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-1.0859
eV/atom
Corrected total energy
-32.2793
eV
Raw total energy
-32.2793
eV

Electronic Structure

Indirect band gap
0.3168
eV
Direct band gap
0.3459
eV
DOS at Fermi level
0.9763
Total magnetisation
1.0193
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K6SnI8 NaI Sn

Computed at

2022-06-27 22:44:48.626390

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: agm004635471).

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 agm004635471
data_agm004635471
_cell_length_a     8.82161
_cell_length_b     8.82161
_cell_length_c     8.14491
_cell_angle_alpha  99.66125
_cell_angle_beta   99.66125
_cell_angle_gamma  123.13744
_cell_volume       496.68969
_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 0.15879 0.84121 0.50000 1.00000
  K2 K 0.84121 0.15879 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Na1 Na 0.32830 0.67170 0.00000 1.00000
  Na2 Na 0.67170 0.32830 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92460 0.56892 0.76939 1.00000
  I2 I 0.73530 0.73530 0.21518 1.00000
  I3 I 0.07540 0.43108 0.23061 1.00000
  I4 I 0.56892 0.92460 0.76939 1.00000
  I5 I 0.26470 0.26470 0.78482 1.00000
  I6 I 0.43108 0.07540 0.23061 1.00000
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