Navigation

HEAS Data Platform · Materials Science Database

CdPb4

Alexandria ALEX

Alex-ID: agm005407407 · Space group: I4/mmm (#139)

Basic Information

Formula
CdPb4
Alex-ID
agm005407407
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
168.53
ų
Cell a
8.7285
Å
Cell b
8.7285
Å
Cell c
8.7285
Å
α angle
149.73
°
β angle
149.73
°
γ angle
43.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPb4
Cd
1.00 · 20.0%
Pb
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1799
eV/atom
Formation energy
0.1799
eV/atom
Corrected total energy
-14.8573
eV
Raw total energy
-14.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Pb Cd

Computed at

2023-03-17 12:01:12.276970

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: agm005407407).

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 agm005407407
data_agm005407407
_cell_length_a     8.72850
_cell_length_b     8.72850
_cell_length_c     8.72850
_cell_angle_alpha  149.72900
_cell_angle_beta   149.72900
_cell_angle_gamma  43.33934
_cell_volume       168.52753
_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
  Pb1 Pb 0.75000 0.25000 0.50000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
  Pb3 Pb 0.59815 0.59815 0.00000 1.00000
  Pb4 Pb 0.40185 0.40185 0.00000 1.00000
Get direct link