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Cd4Pb5

Alexandria ALEX

Alex-ID: agm003221850 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Cd4Pb5
Alex-ID
agm003221850
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
512.96
ų
Cell a
9.4873
Å
Cell b
9.4873
Å
Cell c
6.5807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Pb5
Cd
8.00 · 44.4%
Pb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
0.0862
eV/atom
Corrected total energy
-42.9205
eV
Raw total energy
-42.9205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

Pb Cd

Computed at

2021-12-07 06:04:16.373652

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: agm003221850).

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 agm003221850
data_agm003221850
_cell_length_a     9.48725
_cell_length_b     9.48725
_cell_length_c     6.58068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       512.95876
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.36197 0.25000 1.00000
  Cd4 Cd 0.63803 0.63803 0.25000 1.00000
  Cd5 Cd 0.36197 0.00000 0.25000 1.00000
  Cd6 Cd 0.00000 0.63803 0.75000 1.00000
  Cd7 Cd 0.36197 0.36197 0.75000 1.00000
  Cd8 Cd 0.63803 0.00000 0.75000 1.00000
  Pb1 Pb 0.00000 0.69978 0.25000 1.00000
  Pb2 Pb 0.30022 0.30022 0.25000 1.00000
  Pb3 Pb 0.69978 0.00000 0.25000 1.00000
  Pb4 Pb 0.00000 0.30022 0.75000 1.00000
  Pb5 Pb 0.69978 0.69978 0.75000 1.00000
  Pb6 Pb 0.30022 0.00000 0.75000 1.00000
  Pb7 Pb 0.66667 0.33333 0.00000 1.00000
  Pb8 Pb 0.33333 0.66667 0.50000 1.00000
  Pb9 Pb 0.33333 0.66667 0.00000 1.00000
  Pb10 Pb 0.66667 0.33333 0.50000 1.00000
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