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Cd3Pb5

Alexandria ALEX

Alex-ID: agm009713047 · Space group: Immm (#71)

Basic Information

Formula
Cd3Pb5
Alex-ID
agm009713047
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
228.95
ų
Cell a
11.6698
Å
Cell b
11.6698
Å
Cell c
11.6698
Å
α angle
162.25
°
β angle
151.77
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Pb5
Cd
3.00 · 37.5%
Pb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
0.0453
eV/atom
Corrected total energy
-20.9497
eV
Raw total energy
-20.9497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.2269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_368_spg5

Decomposition

Pb Cd

Computed at

2024-03-10 06:51:17.930975

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: agm009713047).

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 agm009713047
data_agm009713047
_cell_length_a     11.66978
_cell_length_b     11.66978
_cell_length_c     11.66978
_cell_angle_alpha  162.25173
_cell_angle_beta   151.77392
_cell_angle_gamma  33.54073
_cell_volume       228.94711
_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
  Cd1 Cd 0.89183 0.39183 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.10817 0.60817 0.50000 1.00000
  Pb1 Pb 0.22894 0.22894 0.00000 1.00000
  Pb2 Pb 0.77106 0.77106 0.00000 1.00000
  Pb3 Pb 0.36710 0.86710 0.50000 1.00000
  Pb4 Pb 0.63290 0.13290 0.50000 1.00000
  Pb5 Pb 0.50000 0.50000 0.00000 1.00000
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