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K3Pd3Pb8

Alexandria ALEX

Alex-ID: agm003376790 · Space group: Immm (#71)

Basic Information

Formula
K3Pd3Pb8
Alex-ID
agm003376790
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
425.30
ų
Cell a
5.0056
Å
Cell b
9.6399
Å
Cell c
9.6399
Å
α angle
75.46
°
β angle
74.95
°
γ angle
74.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pd3Pb8
K
3.00 · 21.4%
Pd
3.00 · 21.4%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.1327
eV/atom
Corrected total energy
-50.4092
eV
Raw total energy
-50.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

KPdPb4 KPdPb2

Computed at

2022-02-09 00:06:04.397894

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: agm003376790).

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 agm003376790
data_agm003376790
_cell_length_a     5.00562
_cell_length_b     9.63985
_cell_length_c     9.63985
_cell_angle_alpha  75.45905
_cell_angle_beta   74.95179
_cell_angle_gamma  74.95179
_cell_volume       425.30487
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.83666 0.16334 0.16334 1.00000
  K3 K 0.16334 0.83666 0.83666 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.75493 0.24507 1.00000
  Pd3 Pd 0.00000 0.24507 0.75493 1.00000
  Pb1 Pb 0.61112 0.09017 0.68759 1.00000
  Pb2 Pb 0.38888 0.90983 0.31241 1.00000
  Pb3 Pb 0.61112 0.68759 0.09017 1.00000
  Pb4 Pb 0.38888 0.31241 0.90983 1.00000
  Pb5 Pb 0.83164 0.80409 0.53263 1.00000
  Pb6 Pb 0.16836 0.19591 0.46737 1.00000
  Pb7 Pb 0.83164 0.53263 0.80409 1.00000
  Pb8 Pb 0.16836 0.46737 0.19591 1.00000
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