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PuCdPt

Alexandria ALEX

Alex-ID: agm014437331 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PuCdPt
Alex-ID
agm014437331
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
139.18
ų
Cell a
8.9704
Å
Cell b
8.9704
Å
Cell c
4.1889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCdPt
Pu
2.00 · 33.3%
Cd
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.5219
eV/atom
Corrected total energy
-45.8187
eV
Raw total energy
-45.8187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
22.8449
Total magnetisation
10.6638
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

PuCdPt

Computed at

2024-10-15 20:14:17.688191

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: agm014437331).

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 agm014437331
data_agm014437331
_cell_length_a     8.97039
_cell_length_b     8.97039
_cell_length_c     4.18892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.61295
_cell_volume       139.17721
_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
  Pu1 Pu 0.59379 0.40621 0.25000 1.00000
  Pu2 Pu 0.40621 0.59379 0.75000 1.00000
  Cd1 Cd 0.21332 0.78668 0.75000 1.00000
  Cd2 Cd 0.78668 0.21332 0.25000 1.00000
  Pt1 Pt 0.94583 0.05416 0.25000 1.00000
  Pt2 Pt 0.05416 0.94583 0.75000 1.00000
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