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Ba3Pd3Pb8

Alexandria ALEX

Alex-ID: agm003376791 · Space group: Immm (#71)

Basic Information

Formula
Ba3Pd3Pb8
Alex-ID
agm003376791
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
437.48
ų
Cell a
4.9517
Å
Cell b
9.7974
Å
Cell c
9.7974
Å
α angle
76.42
°
β angle
75.36
°
γ angle
75.36
°

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
0.0957
eV/atom
Formation energy
-0.3775
eV/atom
Corrected total energy
-56.2984
eV
Raw total energy
-56.2984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
6.6664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_26_spg71

Decomposition

BaPdPb2 BaPdPb3

Computed at

2022-02-09 00:21:24.011692

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: agm003376791).

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 agm003376791
data_agm003376791
_cell_length_a     4.95167
_cell_length_b     9.79736
_cell_length_c     9.79736
_cell_angle_alpha  76.42466
_cell_angle_beta   75.36241
_cell_angle_gamma  75.36241
_cell_volume       437.47558
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.84027 0.15973 0.15973 1.00000
  Ba3 Ba 0.15973 0.84027 0.84027 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.75103 0.24897 1.00000
  Pd3 Pd 0.00000 0.24897 0.75103 1.00000
  Pb1 Pb 0.61007 0.09594 0.68392 1.00000
  Pb2 Pb 0.38993 0.90406 0.31608 1.00000
  Pb3 Pb 0.61007 0.68392 0.09594 1.00000
  Pb4 Pb 0.38993 0.31608 0.90406 1.00000
  Pb5 Pb 0.83255 0.79930 0.53561 1.00000
  Pb6 Pb 0.16745 0.20070 0.46439 1.00000
  Pb7 Pb 0.83255 0.53561 0.79930 1.00000
  Pb8 Pb 0.16745 0.46439 0.20070 1.00000
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