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K2Sn2Pt3

Alexandria ALEX

Alex-ID: agm009207286 · Space group: C2/m (#12)

Basic Information

Formula
K2Sn2Pt3
Alex-ID
agm009207286
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.09
ų
Cell a
7.2790
Å
Cell b
7.2790
Å
Cell c
6.3163
Å
α angle
82.07
°
β angle
82.07
°
γ angle
36.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sn2Pt3
K
2.00 · 28.6%
Sn
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.3882
eV/atom
Corrected total energy
-31.1912
eV
Raw total energy
-31.1912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2614
eV
DOS at Fermi level
1.2813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1655_spg2

Decomposition

KSnPt SnPt KPt2

Computed at

2024-05-10 00:07:19.065593

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: agm009207286).

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 agm009207286
data_agm009207286
_cell_length_a     7.27904
_cell_length_b     7.27904
_cell_length_c     6.31627
_cell_angle_alpha  82.06541
_cell_angle_beta   82.06541
_cell_angle_gamma  36.53092
_cell_volume       197.09489
_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 0.63676 0.63676 0.42813 1.00000
  K2 K 0.36324 0.36324 0.57187 1.00000
  Sn1 Sn 0.88593 0.88593 0.06843 1.00000
  Sn2 Sn 0.11407 0.11407 0.93157 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.70948 0.70948 0.91681 1.00000
  Pt3 Pt 0.29052 0.29052 0.08319 1.00000
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