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Ba3(Pd2Pb)2

Alexandria ALEX

Alex-ID: agm003340134 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(Pd2Pb)2
Alex-ID
agm003340134
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.04
ų
Cell a
4.8006
Å
Cell b
6.3441
Å
Cell c
9.3625
Å
α angle
99.12
°
β angle
90.00
°
γ angle
112.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(Pd2Pb)2
Ba
3.00 · 33.3%
Pd
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.5410
eV/atom
Corrected total energy
-38.8250
eV
Raw total energy
-38.8250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
5.9746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

BaPdPb BaPd2

Computed at

2022-01-30 00:09:04.604012

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: agm003340134).

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 agm003340134
data_agm003340134
_cell_length_a     4.80062
_cell_length_b     6.34407
_cell_length_c     9.36248
_cell_angle_alpha  99.12279
_cell_angle_beta   90.00000
_cell_angle_gamma  112.23183
_cell_volume       260.04106
_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 0.37425 0.74849 0.61555 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.62575 0.25151 0.38445 1.00000
  Pd1 Pd 0.73943 0.47885 0.08516 1.00000
  Pd2 Pd 0.08046 0.16092 0.63190 1.00000
  Pd3 Pd 0.91954 0.83908 0.36810 1.00000
  Pd4 Pd 0.26057 0.52115 0.91484 1.00000
  Pb1 Pb 0.32262 0.64524 0.21888 1.00000
  Pb2 Pb 0.67738 0.35476 0.78112 1.00000
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