Navigation

HEAS Data Platform · Materials Science Database

KSn3Pt

Alexandria ALEX

Alex-ID: agm005806003 · Space group: I4mm (#107)

Basic Information

Formula
KSn3Pt
Alex-ID
agm005806003
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
137.89
ų
Cell a
4.9321
Å
Cell b
4.9333
Å
Cell c
6.6392
Å
α angle
68.37
°
β angle
68.37
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSn3Pt
K
1.00 · 20.0%
Sn
3.00 · 60.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.3801
eV/atom
Corrected total energy
-21.0993
eV
Raw total energy
-21.0993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6528
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Sn2Pt KSn

Computed at

2023-07-07 18:24:05.742116

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: agm005806003).

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 agm005806003
data_agm005806003
_cell_length_a     4.93205
_cell_length_b     4.93329
_cell_length_c     6.63924
_cell_angle_alpha  68.37268
_cell_angle_beta   68.37138
_cell_angle_gamma  89.93028
_cell_volume       137.89088
_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 0.39241 0.19593 0.92033 1.00000
  Sn1 Sn 0.63661 0.94206 0.42985 1.00000
  Sn2 Sn 0.13857 0.44003 0.42988 1.00000
  Sn3 Sn 0.80438 0.60787 0.09841 1.00000
  Pt1 Pt 0.03579 0.83929 0.63266 1.00000
Get direct link