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K2Sb2Pt3

Alexandria ALEX

Alex-ID: agm011886263 · Space group: C2/m (#12)

Basic Information

Formula
K2Sb2Pt3
Alex-ID
agm011886263
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.26
ų
Cell a
6.6966
Å
Cell b
6.6966
Å
Cell c
8.3495
Å
α angle
59.65
°
β angle
120.35
°
γ angle
142.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sb2Pt3
K
2.00 · 28.6%
Sb
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.4056
eV/atom
Corrected total energy
-31.5528
eV
Raw total energy
-31.5528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1085
eV
DOS at Fermi level
2.0047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

KSbPt K(SbPt)2 KPt2

Computed at

2025-06-22 15:48:48

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: agm011886263).

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 agm011886263
data_agm011886263
_cell_length_a     6.69658
_cell_length_b     6.69658
_cell_length_c     8.34945
_cell_angle_alpha  59.65148
_cell_angle_beta   120.34852
_cell_angle_gamma  142.86433
_cell_volume       191.25674
_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 0.89721 0.10279 0.75162 1.00000
  K2 K 0.10279 0.89721 0.24838 1.00000
  Sb1 Sb 0.84029 0.15971 0.29199 1.00000
  Sb2 Sb 0.15971 0.84029 0.70801 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.67179 0.32821 0.89661 1.00000
  Pt3 Pt 0.32821 0.67179 0.10339 1.00000
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