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Cd(PbAu)3

Alexandria ALEX

Alex-ID: agm003544482 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cd(PbAu)3
Alex-ID
agm003544482
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.00
ų
Cell a
6.8766
Å
Cell b
6.8766
Å
Cell c
7.7192
Å
α angle
88.24
°
β angle
88.24
°
γ angle
100.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(PbAu)3
Cd
2.00 · 14.3%
Pb
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.0361
eV/atom
Corrected total energy
-44.2662
eV
Raw total energy
-44.2662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
4.4070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_331_spg12

Decomposition

Cd2Au3 Pb2Au

Computed at

2022-03-23 09:22:05.527071

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: agm003544482).

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 agm003544482
data_agm003544482
_cell_length_a     6.87660
_cell_length_b     6.87660
_cell_length_c     7.71924
_cell_angle_alpha  88.23965
_cell_angle_beta   88.23965
_cell_angle_gamma  100.05927
_cell_volume       359.00265
_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 0.76560 0.76560 0.82890 1.00000
  Cd2 Cd 0.23440 0.23440 0.17110 1.00000
  Pb1 Pb 0.56883 0.56883 0.30448 1.00000
  Pb2 Pb 0.15473 0.84527 0.50000 1.00000
  Pb3 Pb 0.84527 0.15473 0.50000 1.00000
  Pb4 Pb 0.25297 0.74703 0.00000 1.00000
  Pb5 Pb 0.74703 0.25297 0.00000 1.00000
  Pb6 Pb 0.43117 0.43117 0.69552 1.00000
  Au1 Au 0.89482 0.89482 0.16695 1.00000
  Au2 Au 0.01106 0.49531 0.72234 1.00000
  Au3 Au 0.49531 0.01106 0.72234 1.00000
  Au4 Au 0.98894 0.50469 0.27766 1.00000
  Au5 Au 0.50469 0.98894 0.27766 1.00000
  Au6 Au 0.10518 0.10518 0.83305 1.00000
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