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Sb4Pd7Pb3

Alexandria ALEX

Alex-ID: agm009804325 · Space group: C2/m (#12)

Basic Information

Formula
Sb4Pd7Pb3
Alex-ID
agm009804325
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.88
ų
Cell a
8.8446
Å
Cell b
8.8446
Å
Cell c
10.6501
Å
α angle
47.45
°
β angle
47.45
°
γ angle
30.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4Pd7Pb3
Sb
4.00 · 28.6%
Pd
7.00 · 50.0%
Pb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.3150
eV/atom
Corrected total energy
-68.3743
eV
Raw total energy
-68.3743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
5.4836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_69_spg12

Decomposition

Sb8Pd11 PdPb2

Computed at

2024-03-07 13:11:15.386437

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: agm009804325).

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 agm009804325
data_agm009804325
_cell_length_a     8.84465
_cell_length_b     8.84465
_cell_length_c     10.65009
_cell_angle_alpha  47.44583
_cell_angle_beta   47.44583
_cell_angle_gamma  30.05395
_cell_volume       297.87817
_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 0.66976 0.66976 0.16995 1.00000
  Sb2 Sb 0.33024 0.33024 0.83005 1.00000
  Sb3 Sb 0.86882 0.86882 0.36743 1.00000
  Sb4 Sb 0.13118 0.13118 0.63257 1.00000
  Pd1 Pd 0.31657 0.31657 0.58973 1.00000
  Pd2 Pd 0.51560 0.51560 0.78957 1.00000
  Pd3 Pd 0.88966 0.88966 0.87833 1.00000
  Pd4 Pd 0.68343 0.68343 0.41027 1.00000
  Pd5 Pd 0.11034 0.11034 0.12167 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.48440 0.48440 0.21043 1.00000
  Pb1 Pb 0.33479 0.33479 0.16235 1.00000
  Pb2 Pb 0.66521 0.66521 0.83765 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
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