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K2Pd2Pt

Alexandria ALEX

Alex-ID: agm002985196 · Space group: P4/mbm (#127)

Basic Information

Formula
K2Pd2Pt
Alex-ID
agm002985196
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
240.39
ų
Cell a
6.7553
Å
Cell b
6.7553
Å
Cell c
5.2679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pd2Pt
K
4.00 · 40.0%
Pd
4.00 · 40.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
0.0638
eV/atom
Corrected total energy
-36.7183
eV
Raw total energy
-36.7183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

KPdPt KPd2 K

Computed at

2017-04-09 06:29:37

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: agm002985196).

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 agm002985196
data_agm002985196
_cell_length_a     6.75527
_cell_length_b     6.75527
_cell_length_c     5.26787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.39251
_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 0.18240 0.68240 0.50000 1.00000
  K2 K 0.68240 0.81760 0.50000 1.00000
  K3 K 0.81760 0.31760 0.50000 1.00000
  K4 K 0.31760 0.18240 0.50000 1.00000
  Pd1 Pd 0.36506 0.86506 0.00000 1.00000
  Pd2 Pd 0.86506 0.63494 0.00000 1.00000
  Pd3 Pd 0.63494 0.13494 0.00000 1.00000
  Pd4 Pd 0.13494 0.36506 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
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