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K8Pd4Pt

Alexandria ALEX

Alex-ID: agm097425976 · Space group: Pm (#6)

Basic Information

Formula
K8Pd4Pt
Alex-ID
agm097425976
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
463.23
ų
Cell a
4.9017
Å
Cell b
10.8547
Å
Cell c
10.3457
Å
α angle
57.30
°
β angle
89.93
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Pd4Pt
K
8.00 · 61.5%
Pd
4.00 · 30.8%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
0.0991
eV/atom
Corrected total energy
-34.3885
eV
Raw total energy
-34.3885
eV

Electronic Structure

Indirect band gap
0.0216
eV
Direct band gap
0.0713
eV
DOS at Fermi level
5.9014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_640_spg1

Decomposition

KPdPt KPd2 K

Computed at

2025-06-21 23:54:11

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: agm097425976).

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 agm097425976
data_agm097425976
_cell_length_a     4.90168
_cell_length_b     10.85471
_cell_length_c     10.34572
_cell_angle_alpha  57.30328
_cell_angle_beta   89.93009
_cell_angle_gamma  89.93664
_cell_volume       463.23330
_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 0.30903 0.12729 0.19326 1.00000
  K2 K 0.30784 0.60887 0.24665 1.00000
  K3 K 0.30819 0.75004 0.63440 1.00000
  K4 K 0.30768 0.18541 0.65312 1.00000
  K5 K 0.80780 0.82159 0.31137 1.00000
  K6 K 0.80863 0.34278 0.26589 1.00000
  K7 K 0.80989 0.39458 0.83847 1.00000
  K8 K 0.80701 0.80029 0.88931 1.00000
  Pd1 Pd 0.80475 0.04823 0.96326 1.00000
  Pd2 Pd 0.30906 0.49959 0.00090 1.00000
  Pd3 Pd 0.80736 0.46863 0.49207 1.00000
  Pd4 Pd 0.80793 0.98909 0.49370 1.00000
  Pt1 Pt 0.30485 0.96362 0.01760 1.00000
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