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K2Pd12Pb7

Alexandria ALEX

Alex-ID: agm005674850 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
K2Pd12Pb7
Alex-ID
agm005674850
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
455.26
ų
Cell a
4.2465
Å
Cell b
11.1262
Å
Cell c
11.1262
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pd12Pb7
K
2.00 · 9.5%
Pd
12.00 · 57.1%
Pb
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.1942
eV/atom
Corrected total energy
-94.5552
eV
Raw total energy
-94.5552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

KPdPb2 KPdPb Pd3Pb

Computed at

2023-06-21 08:20:47.205742

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: agm005674850).

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 agm005674850
data_agm005674850
_cell_length_a     4.24650
_cell_length_b     11.12624
_cell_length_c     11.12625
_cell_angle_alpha  119.99989
_cell_angle_beta   89.99970
_cell_angle_gamma  90.00006
_cell_volume       455.26008
_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 0.23520 0.33333 0.66667 1.00000
  K2 K 0.76480 0.66667 0.33333 1.00000
  Pd1 Pd 0.23834 0.61723 0.05017 1.00000
  Pd2 Pd 0.23834 0.43294 0.38277 1.00000
  Pd3 Pd 0.23834 0.94984 0.56706 1.00000
  Pd4 Pd 0.76166 0.38277 0.94983 1.00000
  Pd5 Pd 0.76166 0.56706 0.61723 1.00000
  Pd6 Pd 0.76166 0.05016 0.43294 1.00000
  Pd7 Pd 0.21989 0.11249 0.25681 1.00000
  Pd8 Pd 0.21988 0.14432 0.88751 1.00000
  Pd9 Pd 0.21989 0.74319 0.85568 1.00000
  Pd10 Pd 0.78011 0.88751 0.74319 1.00000
  Pd11 Pd 0.78012 0.85568 0.11249 1.00000
  Pd12 Pd 0.78011 0.25681 0.14432 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.27093 0.87822 0.28636 1.00000
  Pb3 Pb 0.27092 0.40813 0.12177 1.00000
  Pb4 Pb 0.27092 0.71364 0.59186 1.00000
  Pb5 Pb 0.72907 0.12178 0.71364 1.00000
  Pb6 Pb 0.72908 0.59187 0.87823 1.00000
  Pb7 Pb 0.72908 0.28636 0.40814 1.00000
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