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P6Pd20Pb3

Alexandria ALEX

Alex-ID: agm008352602 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
P6Pd20Pb3
Alex-ID
agm008352602
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
466.23
ų
Cell a
8.7037
Å
Cell b
8.7037
Å
Cell c
8.7037
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P6Pd20Pb3
P
6.00 · 20.7%
Pd
20.00 · 69.0%
Pb
3.00 · 10.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.4438
eV/atom
Corrected total energy
-160.3099
eV
Raw total energy
-160.3099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B6C20_8_spg2

Decomposition

PPd3Pb2 P6Pd21Pb2 P2Pd

Computed at

2024-10-16 00:42:16.496968

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: agm008352602).

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 agm008352602
data_agm008352602
_cell_length_a     8.70375
_cell_length_b     8.70375
_cell_length_c     8.70375
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       466.23352
_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
  P1 P 0.73481 0.73481 0.26519 1.00000
  P2 P 0.26519 0.26519 0.73481 1.00000
  P3 P 0.26519 0.73481 0.26519 1.00000
  P4 P 0.26519 0.73481 0.73481 1.00000
  P5 P 0.73481 0.26519 0.26519 1.00000
  P6 P 0.73481 0.26519 0.73481 1.00000
  Pd1 Pd 0.38460 0.84619 0.38460 1.00000
  Pd2 Pd 0.61540 0.61540 0.15381 1.00000
  Pd3 Pd 0.00000 0.00000 0.65366 1.00000
  Pd4 Pd 0.34634 0.00000 0.65366 1.00000
  Pd5 Pd 0.00000 0.65366 0.00000 1.00000
  Pd6 Pd 0.84619 0.38460 0.38460 1.00000
  Pd7 Pd 0.34634 0.65366 0.00000 1.00000
  Pd8 Pd 0.00000 0.34634 0.65366 1.00000
  Pd9 Pd 0.65366 0.00000 0.00000 1.00000
  Pd10 Pd 0.00000 0.34634 0.00000 1.00000
  Pd11 Pd 0.00000 0.65366 0.34634 1.00000
  Pd12 Pd 0.34634 0.00000 0.00000 1.00000
  Pd13 Pd 0.65366 0.00000 0.34634 1.00000
  Pd14 Pd 0.00000 0.00000 0.34634 1.00000
  Pd15 Pd 0.38460 0.38460 0.38460 1.00000
  Pd16 Pd 0.61540 0.15381 0.61540 1.00000
  Pd17 Pd 0.61540 0.61540 0.61540 1.00000
  Pd18 Pd 0.15381 0.61540 0.61540 1.00000
  Pd19 Pd 0.38460 0.38460 0.84619 1.00000
  Pd20 Pd 0.65366 0.34634 0.00000 1.00000
  Pb1 Pb 0.75000 0.75000 0.75000 1.00000
  Pb2 Pb 0.25000 0.25000 0.25000 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
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