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K3In3Sn8

Alexandria ALEX

Alex-ID: agm003376151 · Space group: Immm (#71)

Basic Information

Formula
K3In3Sn8
Alex-ID
agm003376151
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
446.70
ų
Cell a
4.9016
Å
Cell b
9.9991
Å
Cell c
9.9991
Å
α angle
73.17
°
β angle
75.81
°
γ angle
75.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3In3Sn8
K
3.00 · 21.4%
In
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.1157
eV/atom
Corrected total energy
-45.2581
eV
Raw total energy
-45.2581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
5.9426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

K4Sn23 K4Sn9 In

Computed at

2022-02-09 00:12:52.005203

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: agm003376151).

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 agm003376151
data_agm003376151
_cell_length_a     4.90157
_cell_length_b     9.99911
_cell_length_c     9.99911
_cell_angle_alpha  73.17484
_cell_angle_beta   75.81225
_cell_angle_gamma  75.81225
_cell_volume       446.70188
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.79808 0.20192 0.20192 1.00000
  K3 K 0.20192 0.79808 0.79808 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.81758 0.18242 1.00000
  In3 In 0.00000 0.18242 0.81758 1.00000
  Sn1 Sn 0.65582 0.05617 0.63218 1.00000
  Sn2 Sn 0.34418 0.94383 0.36782 1.00000
  Sn3 Sn 0.65582 0.63218 0.05617 1.00000
  Sn4 Sn 0.34418 0.36782 0.94383 1.00000
  Sn5 Sn 0.85153 0.78543 0.51151 1.00000
  Sn6 Sn 0.14847 0.21457 0.48849 1.00000
  Sn7 Sn 0.85153 0.51151 0.78543 1.00000
  Sn8 Sn 0.14847 0.48849 0.21457 1.00000
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