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Cd2PtPb

Alexandria ALEX

Alex-ID: agm005772638 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cd2PtPb
Alex-ID
agm005772638
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
182.58
ų
Cell a
4.1125
Å
Cell b
5.5055
Å
Cell c
8.6479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2PtPb
Cd
4.00 · 50.0%
Pt
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.1586
eV/atom
Corrected total energy
-24.5554
eV
Raw total energy
-24.5554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0758
eV
DOS at Fermi level
2.8092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Cd2Pt Pb

Computed at

2023-07-11 21:02:16.691075

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: agm005772638).

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 agm005772638
data_agm005772638
_cell_length_a     4.11249
_cell_length_b     5.50549
_cell_length_c     8.64787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.17144
_cell_volume       182.58318
_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 0.35668 0.71477 0.54699 1.00000
  Cd2 Cd 0.64332 0.28523 0.45301 1.00000
  Cd3 Cd 0.35668 0.71477 0.95301 1.00000
  Cd4 Cd 0.64332 0.28523 0.04699 1.00000
  Pt1 Pt 0.77062 0.53814 0.75000 1.00000
  Pt2 Pt 0.22938 0.46186 0.25000 1.00000
  Pb1 Pb 0.93585 0.87990 0.25000 1.00000
  Pb2 Pb 0.06415 0.12010 0.75000 1.00000
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