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K3In2(SnSb2)2

Alexandria ALEX

Alex-ID: agm004488239 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
K3In2(SnSb2)2
Alex-ID
agm004488239
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
408.89
ų
Cell a
5.2489
Å
Cell b
5.2489
Å
Cell c
17.1371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3In2(SnSb2)2
K
3.00 · 27.3%
In
2.00 · 18.2%
Sn
2.00 · 18.2%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.1890
eV/atom
Corrected total energy
-35.4199
eV
Raw total energy
-35.4199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_9_spg164

Decomposition

KSnSb Sn K2In2Sb3

Computed at

2022-06-17 22:37:00.836615

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: agm004488239).

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 agm004488239
data_agm004488239
_cell_length_a     5.24890
_cell_length_b     5.24890
_cell_length_c     17.13711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       408.88845
_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 0.00000 0.00000 0.72115 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.00000 0.00000 0.27885 1.00000
  In1 In 0.66667 0.33333 0.85666 1.00000
  In2 In 0.33333 0.66667 0.14334 1.00000
  Sn1 Sn 0.66667 0.33333 0.43160 1.00000
  Sn2 Sn 0.33333 0.66667 0.56840 1.00000
  Sb1 Sb 0.66667 0.33333 0.14040 1.00000
  Sb2 Sb 0.33333 0.66667 0.85960 1.00000
  Sb3 Sb 0.66667 0.33333 0.60339 1.00000
  Sb4 Sb 0.33333 0.66667 0.39661 1.00000
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