Navigation

HEAS Data Platform · Materials Science Database

K(Sb2Pt3)2

Alexandria ALEX

Alex-ID: agm003661439 · Space group: I-42m (#121)

Basic Information

Formula
K(Sb2Pt3)2
Alex-ID
agm003661439
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
241.06
ų
Cell a
6.9803
Å
Cell b
6.9803
Å
Cell c
6.9803
Å
α angle
90.27
°
β angle
119.84
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Sb2Pt3)2
K
1.00 · 9.1%
Sb
4.00 · 36.4%
Pt
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.3063
eV/atom
Corrected total energy
-57.4897
eV
Raw total energy
-57.4897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

K(SbPt)2 Sb2Pt3 KPt2

Computed at

2022-04-08 11:23:01.003791

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: agm003661439).

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 agm003661439
data_agm003661439
_cell_length_a     6.98031
_cell_length_b     6.98031
_cell_length_c     6.98031
_cell_angle_alpha  90.27118
_cell_angle_beta   119.84356
_cell_angle_gamma  119.84356
_cell_volume       241.06203
_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 0.00000 1.00000
  Sb1 Sb 1.00000 0.13056 0.55407 1.00000
  Sb2 Sb 0.57650 0.44593 0.44593 1.00000
  Sb3 Sb 1.00000 0.55407 0.13056 1.00000
  Sb4 Sb 0.42350 0.86944 0.86944 1.00000
  Pt1 Pt 1.00000 0.77457 0.45279 1.00000
  Pt2 Pt 1.00000 0.45279 0.77457 1.00000
  Pt3 Pt 0.67822 0.22543 0.22543 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.32178 0.54721 0.54721 1.00000
  Pt6 Pt 0.50000 0.50000 0.00000 1.00000
Get direct link