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HEAS Data Platform · Materials Science Database

Ba3Pd3Pb8

Alexandria ALEX

Alex-ID: agm005688606 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Pd3Pb8
Alex-ID
agm005688606
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.26
ų
Cell a
5.2273
Å
Cell b
9.6289
Å
Cell c
9.5308
Å
α angle
66.64
°
β angle
74.08
°
γ angle
74.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pd3Pb8
Ba
3.00 · 21.4%
Pd
3.00 · 21.4%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.3875
eV/atom
Corrected total energy
-56.4386
eV
Raw total energy
-56.4386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0503
eV
DOS at Fermi level
9.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

BaPdPb2 BaPdPb3

Computed at

2023-06-29 11:17:09.098383

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: agm005688606).

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 agm005688606
data_agm005688606
_cell_length_a     5.22725
_cell_length_b     9.62890
_cell_length_c     9.53085
_cell_angle_alpha  66.64021
_cell_angle_beta   74.08398
_cell_angle_gamma  74.25029
_cell_volume       416.25583
_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
  Ba1 Ba 0.29146 0.70365 0.71342 1.00000
  Ba2 Ba 0.70854 0.29635 0.28658 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.65486 0.68497 0.00531 1.00000
  Pd3 Pd 0.34514 0.31503 0.99469 1.00000
  Pb1 Pb 0.14047 0.15364 0.56542 1.00000
  Pb2 Pb 0.85953 0.84636 0.43458 1.00000
  Pb3 Pb 0.84882 0.43401 0.86834 1.00000
  Pb4 Pb 0.15118 0.56599 0.13166 1.00000
  Pb5 Pb 0.50392 0.66728 0.32488 1.00000
  Pb6 Pb 0.49608 0.33272 0.67512 1.00000
  Pb7 Pb 0.35015 0.04166 0.25804 1.00000
  Pb8 Pb 0.64985 0.95834 0.74196 1.00000
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