Navigation

HEAS Data Platform · Materials Science Database

K2Pd7Pb12

Alexandria ALEX

Alex-ID: agm005669873 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
K2Pd7Pb12
Alex-ID
agm005669873
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
545.33
ų
Cell a
4.5940
Å
Cell b
11.7076
Å
Cell c
11.7076
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pd7Pb12
K
2.00 · 9.5%
Pd
7.00 · 33.3%
Pb
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.1909
eV/atom
Corrected total energy
-87.0639
eV
Raw total energy
-87.0638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
12.8528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

KPdPb2 PdPb PdPb2

Computed at

2023-06-21 07:54:58.436273

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: agm005669873).

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 agm005669873
data_agm005669873
_cell_length_a     4.59400
_cell_length_b     11.70761
_cell_length_c     11.70761
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       545.32834
_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 0.00000 0.00000 1.00000
  K2 K 0.00000 0.66667 0.33333 1.00000
  Pd1 Pd 0.00000 0.33333 0.66667 1.00000
  Pd2 Pd 0.00000 0.03438 0.76705 1.00000
  Pd3 Pd 0.00000 0.73268 0.96562 1.00000
  Pd4 Pd 0.00000 0.23295 0.26732 1.00000
  Pd5 Pd 0.50000 0.63211 0.56926 1.00000
  Pd6 Pd 0.50000 0.93715 0.36789 1.00000
  Pd7 Pd 0.50000 0.43074 0.06285 1.00000
  Pb1 Pb 0.50000 0.88727 0.60360 1.00000
  Pb2 Pb 0.50000 0.71633 0.11273 1.00000
  Pb3 Pb 0.50000 0.39640 0.28367 1.00000
  Pb4 Pb 0.50000 0.22920 0.78188 1.00000
  Pb5 Pb 0.50000 0.55268 0.77080 1.00000
  Pb6 Pb 0.50000 0.21812 0.44732 1.00000
  Pb7 Pb 0.00000 0.05086 0.53060 1.00000
  Pb8 Pb 0.00000 0.47974 0.94914 1.00000
  Pb9 Pb 0.00000 0.46940 0.52026 1.00000
  Pb10 Pb 0.00000 0.78115 0.74857 1.00000
  Pb11 Pb 0.00000 0.96742 0.21884 1.00000
  Pb12 Pb 0.00000 0.25143 0.03258 1.00000
Get direct link