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CdPbAu

Alexandria ALEX

Alex-ID: agm005644170 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CdPbAu
Alex-ID
agm005644170
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
145.17
ų
Cell a
4.3349
Å
Cell b
4.3349
Å
Cell c
7.7251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPbAu
Cd
2.00 · 33.3%
Pb
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.1127
eV/atom
Corrected total energy
-16.4948
eV
Raw total energy
-16.4948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
3.2149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Cd3Au2 Pb2Au Pb

Computed at

2023-06-17 03:17:52.349966

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: agm005644170).

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 agm005644170
data_agm005644170
_cell_length_a     4.33494
_cell_length_b     4.33494
_cell_length_c     7.72515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.16847
_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 0.25000 0.75000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.00000 1.00000
  Pb1 Pb 0.75000 0.75000 0.35885 1.00000
  Pb2 Pb 0.25000 0.25000 0.64115 1.00000
  Au1 Au 0.25000 0.25000 0.25513 1.00000
  Au2 Au 0.75000 0.75000 0.74487 1.00000
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