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Ba(PdPb3)4

Alexandria ALEX

Alex-ID: agm003590952 · Space group: Im-3 (#204)

Basic Information

Formula
Ba(PdPb3)4
Alex-ID
agm003590952
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
491.50
ų
Cell a
8.6109
Å
Cell b
8.6109
Å
Cell c
8.6109
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(PdPb3)4
Ba
1.00 · 5.9%
Pd
4.00 · 23.5%
Pb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.1573
eV/atom
Corrected total energy
-69.8686
eV
Raw total energy
-69.8686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

PdPb4 PdPb2 BaPdPb3

Computed at

2022-04-04 02:01:33.296499

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: agm003590952).

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 agm003590952
data_agm003590952
_cell_length_a     8.61089
_cell_length_b     8.61089
_cell_length_c     8.61089
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       491.49796
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.83688 0.34284 0.17972 1.00000
  Pb2 Pb 0.34283 0.50595 0.16312 1.00000
  Pb3 Pb 0.82028 0.16312 0.65716 1.00000
  Pb4 Pb 0.34284 0.17972 0.83688 1.00000
  Pb5 Pb 0.17972 0.83688 0.34284 1.00000
  Pb6 Pb 0.65717 0.49405 0.83688 1.00000
  Pb7 Pb 0.50595 0.16312 0.34283 1.00000
  Pb8 Pb 0.49405 0.83688 0.65717 1.00000
  Pb9 Pb 0.65716 0.82028 0.16312 1.00000
  Pb10 Pb 0.83688 0.65716 0.49405 1.00000
  Pb11 Pb 0.16312 0.34284 0.50595 1.00000
  Pb12 Pb 0.16312 0.65717 0.82028 1.00000
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