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K3(InSn2)2

Alexandria ALEX

Alex-ID: agm005673797 · Space group: C2/m (#12)

Basic Information

Formula
K3(InSn2)2
Alex-ID
agm005673797
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.89
ų
Cell a
4.8548
Å
Cell b
7.3646
Å
Cell c
12.0794
Å
α angle
55.98
°
β angle
78.41
°
γ angle
70.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(InSn2)2
K
3.00 · 33.3%
In
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.1637
eV/atom
Corrected total energy
-26.3301
eV
Raw total energy
-26.3301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_728_spg12

Decomposition

KInSn K4Sn9 KSn

Computed at

2023-06-27 06:56:44.393686

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: agm005673797).

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 agm005673797
data_agm005673797
_cell_length_a     4.85481
_cell_length_b     7.36455
_cell_length_c     12.07937
_cell_angle_alpha  55.98096
_cell_angle_beta   78.40721
_cell_angle_gamma  70.75509
_cell_volume       337.88535
_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 0.33652 0.66351 0.66345 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.66348 0.33649 0.33655 1.00000
  In1 In 0.40395 0.92970 0.26240 1.00000
  In2 In 0.59605 0.07030 0.73760 1.00000
  Sn1 Sn 0.25419 0.41231 0.07932 1.00000
  Sn2 Sn 0.74581 0.58769 0.92068 1.00000
  Sn3 Sn 0.07266 0.25907 0.59561 1.00000
  Sn4 Sn 0.92734 0.74093 0.40439 1.00000
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