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K(PdPb3)2

Alexandria ALEX

Alex-ID: agm005658202 · Space group: Immm (#71)

Basic Information

Formula
K(PdPb3)2
Alex-ID
agm005658202
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
271.81
ų
Cell a
4.4362
Å
Cell b
8.1517
Å
Cell c
8.1517
Å
α angle
92.83
°
β angle
74.63
°
γ angle
74.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(PdPb3)2
K
1.00 · 11.1%
Pd
2.00 · 22.2%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.1075
eV/atom
Corrected total energy
-34.7058
eV
Raw total energy
-34.7058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1044_spg71

Decomposition

KPdPb4 PdPb2

Computed at

2023-07-08 07:46:16.929075

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: agm005658202).

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 agm005658202
data_agm005658202
_cell_length_a     4.43621
_cell_length_b     8.15168
_cell_length_c     8.15168
_cell_angle_alpha  92.83500
_cell_angle_beta   74.63358
_cell_angle_gamma  74.63358
_cell_volume       271.80614
_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
  Pd1 Pd 0.36707 0.63258 0.63258 1.00000
  Pd2 Pd 0.63293 0.36742 0.36742 1.00000
  Pb1 Pb 0.20972 0.15007 0.42608 1.00000
  Pb2 Pb 0.79029 0.84994 0.57392 1.00000
  Pb3 Pb 0.79029 0.57392 0.84994 1.00000
  Pb4 Pb 0.50000 0.72622 0.27378 1.00000
  Pb5 Pb 0.50000 0.27378 0.72622 1.00000
  Pb6 Pb 0.20972 0.42608 0.15007 1.00000
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