Navigation

HEAS Data Platform · Materials Science Database

Cd2Pb3

Alexandria ALEX

Alex-ID: agm005217543 · Space group: R-3c (#167)

Basic Information

Formula
Cd2Pb3
Alex-ID
agm005217543
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
289.84
ų
Cell a
9.4117
Å
Cell b
9.4117
Å
Cell c
6.6183
Å
α angle
44.68
°
β angle
44.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Pb3
Pb
6.00 · 60.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
0.0744
eV/atom
Corrected total energy
-25.1999
eV
Raw total energy
-25.1999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_801_spg15

Decomposition

Pb Cd

Computed at

2022-09-21 03:18:44

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: agm005217543).

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 agm005217543
data_agm005217543
_cell_length_a     9.41174
_cell_length_b     9.41174
_cell_length_c     6.61828
_cell_angle_alpha  44.68026
_cell_angle_beta   44.68026
_cell_angle_gamma  60.00000
_cell_volume       289.83646
_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
  Pb1 Pb 0.07254 0.75000 0.75000 1.00000
  Pb2 Pb 0.75000 0.42746 0.75000 1.00000
  Pb3 Pb 0.42746 0.07254 0.75000 1.00000
  Pb4 Pb 0.25000 0.57254 0.25000 1.00000
  Pb5 Pb 0.57254 0.92746 0.25000 1.00000
  Pb6 Pb 0.92746 0.25000 0.25000 1.00000
  Cd1 Cd 0.87579 0.87579 0.37263 1.00000
  Cd2 Cd 0.37579 0.37579 0.87263 1.00000
  Cd3 Cd 0.12421 0.12421 0.62737 1.00000
  Cd4 Cd 0.62421 0.62421 0.12737 1.00000
Get direct link