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Pu(PdPt3)2

Alexandria ALEX

Alex-ID: agm005774977 · Space group: C2/m (#12)

Basic Information

Formula
Pu(PdPt3)2
Alex-ID
agm005774977
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.25
ų
Cell a
8.1508
Å
Cell b
8.1508
Å
Cell c
2.7836
Å
α angle
94.74
°
β angle
94.74
°
γ angle
125.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(PdPt3)2
Pu
1.00 · 11.1%
Pd
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3464
eV/atom
Formation energy
0.0114
eV/atom
Corrected total energy
-61.1428
eV
Raw total energy
-61.1428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.2235
Total magnetisation
-0.0426
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

PuPdPt4 Pd2Pt3 PuPt5

Computed at

2023-07-14 12:18:28.533296

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: agm005774977).

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 agm005774977
data_agm005774977
_cell_length_a     8.15081
_cell_length_b     8.15081
_cell_length_c     2.78362
_cell_angle_alpha  94.73800
_cell_angle_beta   94.73800
_cell_angle_gamma  125.41483
_cell_volume       148.24972
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.82659 0.17341 0.50000 1.00000
  Pd2 Pd 0.17341 0.82659 0.50000 1.00000
  Pt1 Pt 0.83590 0.50795 0.85294 1.00000
  Pt2 Pt 0.16410 0.49205 0.14706 1.00000
  Pt3 Pt 0.33341 0.33341 0.65978 1.00000
  Pt4 Pt 0.50795 0.83590 0.85294 1.00000
  Pt5 Pt 0.49205 0.16410 0.14706 1.00000
  Pt6 Pt 0.66659 0.66659 0.34022 1.00000
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