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Sb(PdPb)3

Alexandria ALEX

Alex-ID: agm005908037 · Space group: R-3 (#148)

Basic Information

Formula
Sb(PdPb)3
Alex-ID
agm005908037
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
337.80
ų
Cell a
7.4545
Å
Cell b
7.4545
Å
Cell c
7.4545
Å
α angle
67.16
°
β angle
67.16
°
γ angle
67.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(PdPb)3
Sb
2.00 · 14.3%
Pd
6.00 · 42.9%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.2159
eV/atom
Corrected total energy
-64.6747
eV
Raw total energy
-64.6747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.2650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

SbPd3Pb2 Sb8Pd11 PdPb2

Computed at

2023-08-06 12:30:57.538004

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: agm005908037).

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 agm005908037
data_agm005908037
_cell_length_a     7.45452
_cell_length_b     7.45452
_cell_length_c     7.45452
_cell_angle_alpha  67.15936
_cell_angle_beta   67.15936
_cell_angle_gamma  67.15936
_cell_volume       337.79539
_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
  Sb1 Sb 0.34063 0.34063 0.34063 1.00000
  Sb2 Sb 0.65937 0.65937 0.65937 1.00000
  Pd1 Pd 0.54474 0.31903 0.95087 1.00000
  Pd2 Pd 0.31903 0.95087 0.54474 1.00000
  Pd3 Pd 0.95087 0.54474 0.31903 1.00000
  Pd4 Pd 0.04913 0.45526 0.68097 1.00000
  Pd5 Pd 0.68097 0.04913 0.45526 1.00000
  Pd6 Pd 0.45526 0.68097 0.04913 1.00000
  Pb1 Pb 0.84021 0.35458 0.11901 1.00000
  Pb2 Pb 0.11901 0.84021 0.35458 1.00000
  Pb3 Pb 0.35458 0.11901 0.84021 1.00000
  Pb4 Pb 0.64542 0.88099 0.15979 1.00000
  Pb5 Pb 0.88099 0.15979 0.64542 1.00000
  Pb6 Pb 0.15979 0.64542 0.88099 1.00000
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