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K(PPd3)2

Alexandria ALEX

Alex-ID: agm005658173 · Space group: Immm (#71)

Basic Information

Formula
K(PPd3)2
Alex-ID
agm005658173
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
168.78
ų
Cell a
3.7492
Å
Cell b
6.9722
Å
Cell c
6.9722
Å
α angle
83.68
°
β angle
74.30
°
γ angle
74.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(PPd3)2
K
1.00 · 11.1%
P
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-0.3156
eV/atom
Corrected total energy
-45.9198
eV
Raw total energy
-45.9198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2409_spg71

Decomposition

K3P2Pd7 K3P3Pd5 PPd3

Computed at

2023-07-09 04:54:03.033346

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: agm005658173).

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 agm005658173
data_agm005658173
_cell_length_a     3.74919
_cell_length_b     6.97219
_cell_length_c     6.97219
_cell_angle_alpha  83.67821
_cell_angle_beta   74.30365
_cell_angle_gamma  74.30367
_cell_volume       168.77977
_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 1.00000 0.00000 0.00000 1.00000
  P1 P 0.32129 0.67942 0.67942 1.00000
  P2 P 0.67871 0.32058 0.32058 1.00000
  Pd1 Pd 0.22001 0.13081 0.42885 1.00000
  Pd2 Pd 0.77999 0.86919 0.57115 1.00000
  Pd3 Pd 0.77999 0.57115 0.86919 1.00000
  Pd4 Pd 0.50000 0.66990 0.33010 1.00000
  Pd5 Pd 0.50000 0.33010 0.66990 1.00000
  Pd6 Pd 0.22001 0.42885 0.13081 1.00000
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