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K3In8Sn

Alexandria ALEX

Alex-ID: agm003585604 · Space group: R3m (#160)

Basic Information

Formula
K3In8Sn
Alex-ID
agm003585604
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
371.93
ų
Cell a
6.4429
Å
Cell b
6.4429
Å
Cell c
10.9942
Å
α angle
72.96
°
β angle
72.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3In8Sn
K
3.00 · 25.0%
In
8.00 · 66.7%
Sn
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.0437
eV/atom
Corrected total energy
-29.9906
eV
Raw total energy
-29.9906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

KIn4 K17In41 KInSn

Computed at

2022-04-03 12:24:05.707440

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: agm003585604).

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 agm003585604
data_agm003585604
_cell_length_a     6.44292
_cell_length_b     6.44292
_cell_length_c     10.99421
_cell_angle_alpha  72.96149
_cell_angle_beta   72.96149
_cell_angle_gamma  60.00000
_cell_volume       371.92912
_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 0.37642 0.37642 0.87073 1.00000
  K2 K 0.99739 0.99739 0.00783 1.00000
  K3 K 0.50184 0.50184 0.49449 1.00000
  In1 In 0.93668 0.43773 0.18786 1.00000
  In2 In 0.43766 0.94103 0.68029 1.00000
  In3 In 0.43773 0.43773 0.18786 1.00000
  In4 In 0.94103 0.94103 0.68029 1.00000
  In5 In 0.18869 0.18869 0.43394 1.00000
  In6 In 0.69090 0.69090 0.92731 1.00000
  In7 In 0.43773 0.93668 0.18786 1.00000
  In8 In 0.94103 0.43766 0.68029 1.00000
  Sn1 Sn 0.86291 0.86291 0.41127 1.00000
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